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ZINC Item

Suppliers, Protomers, & Similar Substances

71497591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(4-allylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(3-pyridyl)methanone [4-(4-allylpiperazin-1-yl)-6,8-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.33	9.8	-95.29	2	7	2	68	366.469	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.33	7.11	-9.59	0	7	0	65	364.453	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.33	9.36	-43.6	1	7	1	67	365.461	4	↓ MOL2 SDF SMILES Flexibase

71497798

Analogs

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Popular Name: 1-[4-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]-2-(3-pyridyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7 1-[4-[[2-hydroxy-1-(hydroxymethy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.65	2.01	-13.42	3	8	0	111	343.387	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.65	2.34	-39.03	4	8	1	113	344.395	5	↓ MOL2 SDF SMILES Flexibase

71497822

Analogs

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Popular Name: 4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benza 4-[4-[(5-ethyl-1,2,4-oxadiazol-3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.96	2.54	-56.58	5	9	1	136	380.432	6	↓ MOL2 SDF SMILES Flexibase

71498185

Analogs

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Popular Name: cyclopropyl-[4-(3-imidazol-1-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone cyclopropyl-[4-(3-imidazol-1-ylp…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.37	10.08	-41.75	2	7	1	77	327.412	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.37	10.52	-88.61	3	7	2	78	328.42	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.37	9.57	-14.57	1	7	0	76	326.404	6	↓ MOL2 SDF SMILES Flexibase

71498407

Analogs

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Popular Name: 1-[4-(isobutylamino)-2-(3-pyridyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone 1-[4-(isobutylamino)-2-(3-pyridy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.75	7.55	-11.12	1	6	0	71	325.416	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	7.88	-36.74	2	6	1	72	326.424	4	↓ MOL2 SDF SMILES Flexibase

71498587

Analogs

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Popular Name: 1-[2-(dimethylamino)-4-[methyl-[(3-methyl-4-pyridyl)methyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimi 1-[2-(dimethylamino)-4-[methyl-[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.33	10.65	-40.07	1	7	1	67	355.466	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.33	11.34	-12.51	0	7	0	65	354.458	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.33	12.05	-84.55	2	7	2	68	356.474	4	↓ MOL2 SDF SMILES Flexibase

71498675

Analogs

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Popular Name: 4-[7-(2,6-difluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine 4-[7-(2,6-difluorophenyl)sulfony…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.45	6.22	-13.72	0	7	0	76	396.419	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.45	6.66	-42.55	1	7	1	77	397.427	3	↓ MOL2 SDF SMILES Flexibase

71498806

Analogs

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Popular Name: (5-amino-1H-pyrazol-3-yl)-[4-(dimethylamino)-2-(2-pyridyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-y (5-amino-1H-pyrazol-3-yl)-[4-(di…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.70	5.41	-16.06	3	9	0	117	364.413	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.70	5.38	-14.77	3	9	0	117	364.413	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.70	5.92	-36.44	4	9	1	118	365.421	3	↓ MOL2 SDF SMILES Flexibase

71498857

Analogs

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Popular Name: 4-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxo-butane-1-sulfonamide 4-[2,4-bis(dimethylamino)-6,8-di…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.08	5.04	-54.04	3	9	1	114	371.487	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.08	4.67	-23.75	2	9	0	113	370.479	6	↓ MOL2 SDF SMILES Flexibase

71498884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide 4-[4-[(3S)-3-(dimethylamino)pyrr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.31	6.1	-118.1	5	7	2	93	368.485	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.31	3.1	-13.14	3	7	0	87	366.469	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	3.71	-57.44	4	7	1	92	367.477	4	↓ MOL2 SDF SMILES Flexibase

71499089

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-isobutylisoxazol-5-yl)-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)met (3-isobutylisoxazol-5-yl)-(2-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	10.01	-31.17	1	7	1	77	370.477	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	9.62	-9.72	0	7	0	75	369.469	4	↓ MOL2 SDF SMILES Flexibase

71499203

Analogs

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Popular Name: (5-ethoxy-2-furyl)-(4-morpholino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone (5-ethoxy-2-furyl)-(4-morpholino…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.16	7.8	-42.14	1	8	1	82	359.406	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	7.36	-8.51	0	8	0	81	358.398	4	↓ MOL2 SDF SMILES Flexibase

71523682

Analogs

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Popular Name: 1-[4-[[2-hydroxy-1-(hydroxymethyl)-1-methyl-ethyl]amino]-2-(4-pyridyl)-6,8-dihydro-5H-pyrido[3,4-d]p 1-[4-[[2-hydroxy-1-(hydroxymethy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.42	1.57	-13.14	3	8	0	111	357.414	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.42	1.89	-42.22	4	8	1	113	358.422	5	↓ MOL2 SDF SMILES Flexibase

71523746

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-methyl-2-furyl)-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone (3-methyl-2-furyl)-(2-methyl-4-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.62	8.99	-34.78	1	6	1	64	327.408	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	8.61	-10.11	0	6	0	62	326.4	2	↓ MOL2 SDF SMILES Flexibase

71523758

Analogs

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Popular Name: (2S)-2-(dimethylamino)-1-[4-(dimethylamino)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-p (2S)-2-(dimethylamino)-1-[4-(dim…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.70	11.26	-101.55	2	6	2	55	369.513	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	8.98	-10.47	0	6	0	53	367.497	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	9.02	-41.69	1	6	1	54	368.505	5	↓ MOL2 SDF SMILES Flexibase

71523966

Analogs

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Popular Name: (2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-(4-methylthiadiazol-5-yl)met (2-methyl-4-pyrrolidin-1-yl-6,8-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.04	7.14	-38.22	1	7	1	76	345.452	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	6.76	-9.34	0	7	0	75	344.444	2	↓ MOL2 SDF SMILES Flexibase

71523968

Analogs

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Popular Name: [4-(dimethylamino)-2-(4-pyridyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(1H-pyrrol-2-yl)methano [4-(dimethylamino)-2-(4-pyridyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.48	8.19	-13.36	1	7	0	78	348.41	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.48	8.54	-42.99	2	7	1	79	349.418	3	↓ MOL2 SDF SMILES Flexibase

71524030

Analogs

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Popular Name: N-[(1R)-1-(hydroxymethyl)-2-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)- N-[(1R)-1-(hydroxymethyl)-2-(2-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.22	2.78	-15	2	8	0	99	347.419	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.22	3.15	-36.65	3	8	1	100	348.427	4	↓ MOL2 SDF SMILES Flexibase

71524032

Analogs

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Popular Name: N-[(1S)-1-(hydroxymethyl)-2-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)- N-[(1S)-1-(hydroxymethyl)-2-(2-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.22	2.69	-13.51	2	8	0	99	347.419	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.22	3.07	-41	3	8	1	100	348.427	4	↓ MOL2 SDF SMILES Flexibase

71524205

Analogs

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Popular Name: N,2-dimethyl-N-[(3-methylsulfanylphenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine N,2-dimethyl-N-[(3-methylsulfany…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.12	9.23	-49.86	2	4	1	46	315.466	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	7.86	-6.78	1	4	0	41	314.458	4	↓ MOL2 SDF SMILES Flexibase

71524238

Analogs

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Popular Name: 3-cyclopropyl-1-[4-(dimethylamino)-2-(3-pyridyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1 3-cyclopropyl-1-[4-(dimethylamin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.24	10.2	-11	0	6	0	62	351.454	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	10.54	-39.14	1	6	1	63	352.462	5	↓ MOL2 SDF SMILES Flexibase

71524388

Analogs

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Popular Name: 1-[4-[2-(1H-imidazol-2-yl)ethylamino]-2-(3-pyridyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethan 1-[4-[2-(1H-imidazol-2-yl)ethyla…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.53	7.09	-45.94	3	8	1	101	364.433	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	6.62	-17.64	2	8	0	100	363.425	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.53	7.42	-91.5	4	8	2	102	365.441	5	↓ MOL2 SDF SMILES Flexibase

71524426

Analogs

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Popular Name: 7-(benzothiophen-2-ylsulfonyl)-N,N-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine 7-(benzothiophen-2-ylsulfonyl)-N…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.63	7.82	-13.41	0	6	0	66	374.491	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	8.25	-39.69	1	6	1	68	375.499	3	↓ MOL2 SDF SMILES Flexibase

71524443

Analogs

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Popular Name: 4-[4-(2-morpholinoethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide 4-[4-(2-morpholinoethylamino)-5,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.79	1.93	-58.81	5	8	1	110	383.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	0.56	-13.28	4	8	0	105	382.468	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.79	4.21	-107.64	6	8	2	111	384.484	6	↓ MOL2 SDF SMILES Flexibase

71524457

Analogs

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Popular Name: 1-[4-(dimethylamino)-2-(4-pyridyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-pyrrolidin-1-yl-eth 1-[4-(dimethylamino)-2-(4-pyridy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.05	9.7	-43.93	1	7	1	67	367.477	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	7.33	-11.56	0	7	0	65	366.469	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.05	10.04	-102.65	2	7	2	68	368.485	4	↓ MOL2 SDF SMILES Flexibase

71524556

Analogs

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Popular Name: 1-[4-[(6-methoxyindan-5-yl)methylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone 1-[4-[(6-methoxyindan-5-yl)methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.47	8.85	-11.31	1	6	0	67	366.465	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	9.22	-37.81	2	6	1	69	367.473	4	↓ MOL2 SDF SMILES Flexibase

71524575

Analogs

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Popular Name: N2,N2-dimethyl-N4-[3-(4-methylthiazol-5-yl)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dia N2,N2-dimethyl-N4-[3-(4-methylth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	8.17	-49.4	3	6	1	71	333.485	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	8.57	-106.07	4	6	2	72	334.493	6	↓ MOL2 SDF SMILES Flexibase

71551629

Analogs

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Popular Name: (4-methylthiadiazol-5-yl)-(4-morpholino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone (4-methylthiadiazol-5-yl)-(4-mor…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.40	4.93	-9.41	0	8	0	84	346.416	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.40	5.37	-45.22	1	8	1	86	347.424	2	↓ MOL2 SDF SMILES Flexibase

71551768

Analogs

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Popular Name: [4-(dimethylamino)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(3-hydroxy-2-pyridyl)methano [4-(dimethylamino)-2-phenyl-6,8-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.56	10.28	-53.96	0	7	-1	85	374.424	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	9.28	-13.82	1	7	0	82	375.432	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	8.15	-30.39	1	7	0	87	375.432	3	↓ MOL2 SDF SMILES Flexibase

71551784

Analogs

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Popular Name: 4,4,4-trifluoro-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)butan-1-one 4,4,4-trifluoro-1-(2-methyl-4-py…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.75	9.35	-38.83	1	5	1	51	343.373	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	8.96	-9.38	0	5	0	49	342.365	4	↓ MOL2 SDF SMILES Flexibase

71551790

Analogs

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Popular Name: [4-(dimethylamino)-2-(4-pyridyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(1-methylcyclopropyl)me [4-(dimethylamino)-2-(4-pyridyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.44	8.91	-10.6	0	6	0	62	337.427	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	9.26	-40	1	6	1	63	338.435	3	↓ MOL2 SDF SMILES Flexibase

71551796

Analogs

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Popular Name: N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-2-(4-pyridyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine N-methyl-N-[2-(1H-pyrazol-4-yl)e…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.16	6.95	-54.75	3	7	1	87	336.423	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	5.62	-9.98	2	7	0	83	335.415	5	↓ MOL2 SDF SMILES Flexibase

71551821

Analogs

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Popular Name: [4-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(3-pyridyl [4-[2-(4-ethyl-1,2,4-triazol-3-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.64	9.23	-20.12	1	9	0	102	378.44	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.64	9.68	-50.68	2	9	1	103	379.448	6	↓ MOL2 SDF SMILES Flexibase

71551859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(dimethylamino)-2-(4-pyridyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-ethoxy-propan-1-one 1-[4-(dimethylamino)-2-(4-pyridy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.25	7.89	-10.67	0	7	0	71	355.442	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	8.22	-40.57	1	7	1	73	356.45	6	↓ MOL2 SDF SMILES Flexibase

71551880

Analogs

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Popular Name: 1-[4-[(2-methoxy-2-methyl-propyl)amino]-2-(4-pyridyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]eth 1-[4-[(2-methoxy-2-methyl-propyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.20	6.42	-15.57	1	7	0	80	355.442	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	6.74	-34.58	2	7	1	81	356.45	5	↓ MOL2 SDF SMILES Flexibase

71551889

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-morpholino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-4-(tetrazol-1-yl)butan-1-one 1-(4-morpholino-6,8-dihydro-5H-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.82	6.92	-23.68	0	10	0	102	358.406	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.82	7.36	-65	1	10	1	103	359.414	5	↓ MOL2 SDF SMILES Flexibase

71551969

Analogs

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Popular Name: 3-[1-(2-amino-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-4-piperidyl]-1H-benzimidazol-2-one 3-[1-(2-amino-5,6,7,8-tetrahydro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.25	7.4	-59.66	5	8	1	109	366.449	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	6.07	-16.98	4	8	0	105	365.441	2	↓ MOL2 SDF SMILES Flexibase

71552027

Analogs

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Popular Name: (3R)-1-[7-acetyl-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-ethyl-pyrrolidine-3 (3R)-1-[7-acetyl-2-(dimethylamin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.77	8.35	-17.39	1	8	0	82	360.462	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.77	8.73	-41.78	2	8	1	83	361.47	4	↓ MOL2 SDF SMILES Flexibase

71552029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[7-acetyl-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-ethyl-pyrrolidine-3 (3S)-1-[7-acetyl-2-(dimethylamin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.77	8.35	-18.84	1	8	0	82	360.462	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.77	8.73	-42.15	2	8	1	83	361.47	4	↓ MOL2 SDF SMILES Flexibase

71552032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(dimethylamino)-2-(3-pyridyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2R)-pyrrolidin-2-yl]m [4-(dimethylamino)-2-(3-pyridyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.01	7.26	-48.69	2	7	1	79	353.45	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	5.91	-9.85	1	7	0	74	352.442	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	7.58	-87.64	3	7	2	80	354.458	3	↓ MOL2 SDF SMILES Flexibase

71552108

Analogs

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Popular Name: 7-(4-ethylphenyl)sulfonyl-N,N-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine 7-(4-ethylphenyl)sulfonyl-N,N-di…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.29	7.8	-10.7	0	6	0	66	346.456	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	8.25	-39.29	1	6	1	68	347.464	4	↓ MOL2 SDF SMILES Flexibase

71552149

Analogs

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Popular Name: (3R)-3-[2-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxo-ethyl]-4,6-dimethyl-i (3R)-3-[2-[4-(dimethylamino)-6,8…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.45	10.26	-14.17	1	7	0	78	379.464	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	10.67	-49.2	2	7	1	80	380.472	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	10.42	-48.36	2	7	1	80	380.472	3	↓ MOL2 SDF SMILES Flexibase

71552153

Analogs

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Popular Name: (2S,3R)-1-[4-(dimethylamino)-2-(3-pyridyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methyl-2-(m (2S,3R)-1-[4-(dimethylamino)-2-(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.23	8.86	-42.83	2	7	1	79	383.52	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	7.77	-9.16	1	7	0	74	382.512	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	9.18	-97.65	3	7	2	80	384.528	6	↓ MOL2 SDF SMILES Flexibase

71552191

Analogs

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Popular Name: 3-[[[2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino]methyl]-7-fluoro-1H-quino 3-[[[2-(dimethylamino)-5,6,7,8-t…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.63	7.94	-52.85	4	7	1	91	369.424	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.63	8.25	-107.76	5	7	2	92	370.432	4	↓ MOL2 SDF SMILES Flexibase

71552193

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2,N2-dimethyl-N4-[(2S)-2-(3-pyridyloxy)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamin N2,N2-dimethyl-N4-[(2S)-2-(3-pyr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.91	7.27	-47.69	3	7	1	80	329.428	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	7.67	-103.36	4	7	2	81	330.436	6	↓ MOL2 SDF SMILES Flexibase

71552196

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2,N2-dimethyl-N4-[(2R)-2-(3-pyridyloxy)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamin N2,N2-dimethyl-N4-[(2R)-2-(3-pyr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.91	7.31	-47.65	3	7	1	80	329.428	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	7.7	-103.15	4	7	2	81	330.436	6	↓ MOL2 SDF SMILES Flexibase

71575121

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(1S)-1-(methoxymethyl)propyl]amino]-2-(2-pyridyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] 1-[4-[[(1S)-1-(methoxymethyl)pro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.40	6.72	-12.75	1	7	0	80	355.442	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	7.26	-31.33	2	7	1	81	356.45	6	↓ MOL2 SDF SMILES Flexibase

71575124

Analogs

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Popular Name: 1-[4-[[(1R)-1-(methoxymethyl)propyl]amino]-2-(2-pyridyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] 1-[4-[[(1R)-1-(methoxymethyl)pro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.40	6.71	-13.13	1	7	0	80	355.442	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	7.24	-31.67	2	7	1	81	356.45	6	↓ MOL2 SDF SMILES Flexibase

71575138

Analogs

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Popular Name: 2-(3-pyridyl)-N-[3-(3-pyridyloxy)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine 2-(3-pyridyl)-N-[3-(3-pyridyloxy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.90	6.46	-53.46	3	7	1	89	363.445	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	5.09	-11.62	2	7	0	85	362.437	7	↓ MOL2 SDF SMILES Flexibase

71575254

Analogs

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Popular Name: 4-(3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimi 4-(3-cyclobutyl-1,4,6,7-tetrahyd…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.90	6.8	-52.24	5	7	1	100	326.428	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.90	7.29	-115.87	6	7	2	102	327.436	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25634
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 25634 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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