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ZINC Item

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65492871

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-amino-4-(3-pyridyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-chlorophenyl)methanone [2-amino-4-(3-pyridyl)-5,7-dihyd…

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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)	1.46	7.11	-10.58	2	6	0	85	351.797	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.46	7.61	-40.15	3	6	1	86	352.805	2	↓ MOL2 SDF SMILES Flexibase

65493239

Analogs

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Popular Name: 1-(2-amino-4-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one 1-(2-amino-4-phenyl-5,7-dihydrop…

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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)	2.85	9.05	-14.01	2	7	0	91	388.427	4	↓ MOL2 SDF SMILES Flexibase

65493719

Analogs

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Popular Name: 1-[2-amino-4-(3-pyridyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-[(1R,4S)-5-azabicyclo[2.2.1]hept 1-[2-amino-4-(3-pyridyl)-5,7-dih…

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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)	0.76	8.04	-46.39	3	7	1	89	365.461	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.76	8.5	-87.11	4	7	2	91	366.469	4	↓ MOL2 SDF SMILES Flexibase

65507042

Analogs

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Popular Name: 4-[(2-amino-4-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methyl]benzoic 4-[(2-amino-4-phenyl-5,7-dihydro…

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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)	2.62	8.37	-56.45	2	6	-1	95	345.382	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	10.93	-85.12	3	6	0	96	346.39	4	↓ MOL2 SDF SMILES Flexibase

65508331

Analogs

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Popular Name: 6-[(7R)-2-amino-7-methyl-4-(4-pyridyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-2,2-dimethyl- 6-[(7R)-2-amino-7-methyl-4-(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)	0.82	6.61	-13.45	2	8	0	111	379.42	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	7.07	-57.49	3	8	1	113	380.428	2	↓ MOL2 SDF SMILES Flexibase

65508333

Analogs

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Popular Name: 6-[(7S)-2-amino-7-methyl-4-(4-pyridyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-2,2-dimethyl- 6-[(7S)-2-amino-7-methyl-4-(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)	0.82	6.62	-13.38	2	8	0	111	379.42	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	7.07	-57.43	3	8	1	113	380.428	2	↓ MOL2 SDF SMILES Flexibase

65526134

Analogs

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Popular Name: [2-amino-4-(3-pyridyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-pyrazol-1-ylphenyl)methanone [2-amino-4-(3-pyridyl)-5,7-dihyd…

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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)	0.71	7.79	-20.94	2	8	0	103	383.415	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.71	8.28	-48.13	3	8	1	104	384.423	3	↓ MOL2 SDF SMILES Flexibase

65528330

Analogs

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Popular Name: 1-[2-amino-4-(3-pyridyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-hydroxy-2-methyl-propan-1-one 1-[2-amino-4-(3-pyridyl)-5,7-dih…

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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)	-0.26	2.31	-10.42	3	7	0	105	299.334	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.26	2.73	-40.24	4	7	1	106	300.342	2	↓ MOL2 SDF SMILES Flexibase

65528566

Analogs

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Popular Name: (3S)-3-[2-amino-4-(3-pyridyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-6-methyl-3H-pyridin-2- (3S)-3-[2-amino-4-(3-pyridyl)-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)	-0.77	4.45	-23.61	3	8	0	118	348.366	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.77	4.95	-50.13	4	8	1	119	349.374	2	↓ MOL2 SDF SMILES Flexibase

65531777

Analogs

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Popular Name: (7R)-6-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-7-methyl-4-(4-pyridyl)-5,7-dihydropyrrolo[3,4-d]pyri (7R)-6-[(7-methoxy-1,3-benzodiox…

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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)	1.66	4.48	-14.78	2	8	0	96	391.431	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	6.92	-58.14	3	8	1	97	392.439	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	7.37	-109.23	4	8	2	98	393.447	4	↓ MOL2 SDF SMILES Flexibase

65531780

Analogs

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Popular Name: (7S)-6-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-7-methyl-4-(4-pyridyl)-5,7-dihydropyrrolo[3,4-d]pyri (7S)-6-[(7-methoxy-1,3-benzodiox…

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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)	1.66	4.9	-14.74	2	8	0	96	391.431	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	7.24	-58.57	3	8	1	97	392.439	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	7.69	-109.84	4	8	2	98	393.447	4	↓ MOL2 SDF SMILES Flexibase

65536666

Analogs

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Popular Name: [(7R)-2-amino-7-methyl-4-(4-pyridyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-imidazo[2,1-b]thiazol- [(7R)-2-amino-7-methyl-4-(4-pyri…

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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)	0.95	7.83	-12.9	2	8	0	102	377.433	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.95	8.29	-44.66	3	8	1	104	378.441	2	↓ MOL2 SDF SMILES Flexibase

65536672

Analogs

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Popular Name: [(7S)-2-amino-7-methyl-4-(4-pyridyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-imidazo[2,1-b]thiazol- [(7S)-2-amino-7-methyl-4-(4-pyri…

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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)	0.95	7.83	-12.88	2	8	0	102	377.433	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.95	8.29	-44.69	3	8	1	104	378.441	2	↓ MOL2 SDF SMILES Flexibase

66165974

Analogs

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Popular Name: 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3, 2-amino-4-[2,4-dichloro-6-(2-pyr…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90A-2-E	Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic	Eukaryotes	11	0.33	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	3300	0.23	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90A_HUMAN	P07900	Heat Shock Protein HSP 90-alpha, Human	11	0.33	Binding ≤ 1μM
HS90A_HUMAN	P07900	Heat Shock Protein HSP 90-alpha, Human	11	0.33	Binding ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	3300	0.23	ADME/T ≤ 10μM

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)	3.87	9.01	-12.9	3	9	0	111	512.348	7	↓ MOL2 SDF SMILES Flexibase

40448946

Analogs

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Popular Name: tert-butyl 5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate tert-butyl 5H-pyrrolo[3,4-d]pyri…

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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)	0.71	4.82	-6.83	0	5	0	55	221.26	2	↓ MOL2 SDF SMILES Flexibase

67432014

Analogs

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Popular Name: (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(dimethylamino)propan-1-one (2S)-1-(2-tert-butyl-5,7-dihydro…

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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	6.83	-39.93	1	5	1	51	277.392	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	4.23	-8.37	0	5	0	49	276.384	3	↓ MOL2 SDF SMILES Flexibase

67432018

Analogs

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Popular Name: (2R)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(dimethylamino)propan-1-one (2R)-1-(2-tert-butyl-5,7-dihydro…

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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	6.8	-40.01	1	5	1	51	277.392	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	4.47	-8.88	0	5	0	49	276.384	3	↓ MOL2 SDF SMILES Flexibase

67432104

Analogs

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Popular Name: 2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-ethyl-N-methyl-pyrimidin-4-amine 2-(2-tert-butyl-5,7-dihydropyrro…

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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)	2.71	11.1	-32.97	1	6	1	59	313.429	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	10.68	-8.56	0	6	0	58	312.421	4	↓ MOL2 SDF SMILES Flexibase

67432119

Analogs

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Popular Name: 6-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-3,5-dimethyl-thieno[2,3-d]pyrimidin-4-one 6-(2-ethyl-5,7-dihydropyrrolo[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)	0.85	7.01	-17.75	0	7	0	81	355.423	2	↓ MOL2 SDF SMILES Flexibase

67432222

Analogs

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Popular Name: 2-isobutyl-6-(6-methyl-2-methylsulfanyl-pyrimidin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine 2-isobutyl-6-(6-methyl-2-methyls…

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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)	2.89	8.46	-8.43	0	5	0	55	315.446	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.89	8.89	-29.31	1	5	1	56	316.454	4	↓ MOL2 SDF SMILES Flexibase

67432769

Analogs

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Popular Name: (2-isobutyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[5-methyl-1-(2-pyridyl)pyrazol-4-yl]methanone (2-isobutyl-5,7-dihydropyrrolo[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)	1.04	8.97	-12.28	0	7	0	77	362.437	4	↓ MOL2 SDF SMILES Flexibase

67433417

Analogs

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Popular Name: 6-(4-cyclopentylpyrimidin-2-yl)-2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine 6-(4-cyclopentylpyrimidin-2-yl)-…

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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)	2.58	9.87	-7.89	0	5	0	55	295.39	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	10.25	-31.97	1	5	1	56	296.398	3	↓ MOL2 SDF SMILES Flexibase

67433939

Analogs

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Popular Name: [(7S)-2-amino-7-methyl-4-(m-tolyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-cyclopentyl-methanone [(7S)-2-amino-7-methyl-4-(m-toly…

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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)	3.40	9.63	-10.45	2	5	0	72	336.439	2	↓ MOL2 SDF SMILES Flexibase

67433944

Analogs

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Popular Name: [(7R)-2-amino-7-methyl-4-(m-tolyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-cyclopentyl-methanone [(7R)-2-amino-7-methyl-4-(m-toly…

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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)	3.40	9.63	-10.41	2	5	0	72	336.439	2	↓ MOL2 SDF SMILES Flexibase

67434225

Analogs

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Popular Name: N-ethyl-2-(2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)pyrimidin-4-amine N-ethyl-2-(2-phenyl-5,7-dihydrop…

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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)	2.77	9.95	-10.01	1	6	0	67	318.384	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	10.37	-35.42	2	6	1	68	319.392	4	↓ MOL2 SDF SMILES Flexibase

67434315

Analogs

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Popular Name: 6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-morpholino-pyrimidin-4-amine 6-(2-tert-butyl-5,7-dihydropyrro…

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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)	2.01	8.32	-9.07	2	8	0	93	355.446	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	8.6	-31.72	3	8	1	95	356.454	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	8.66	-32.7	3	8	1	95	356.454	3	↓ MOL2 SDF SMILES Flexibase

67434439

Analogs

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Popular Name: 6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-9H-purin-2-amine 6-(2-tert-butyl-5,7-dihydropyrro…

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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)	1.80	7.67	-11.99	3	8	0	110	310.365	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	8.02	-32.22	4	8	1	111	311.373	2	↓ MOL2 SDF SMILES Flexibase

67434483

Analogs

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Popular Name: 1-[4-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxo-ethoxy]phenyl]propan-1-one 1-[4-[2-(2-tert-butyl-5,7-dihydr…

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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)	2.89	10.01	-15.65	0	6	0	72	367.449	6	↓ MOL2 SDF SMILES Flexibase

67446595

Analogs

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Popular Name: (2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methyl-5-phenyl-2-thienyl)methanone (2-ethyl-5,7-dihydropyrrolo[3,4-…

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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)	3.56	9.84	-8.64	0	4	0	46	349.459	3	↓ MOL2 SDF SMILES Flexibase

67446620

Analogs

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Popular Name: 2-[(1S,4S,5S)-5-bicyclo[2.2.1]hept-2-enyl]-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethano 2-[(1S,4S,5S)-5-bicyclo[2.2.1]he…

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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)	1.82	7.89	-8.39	0	4	0	46	283.375	3	↓ MOL2 SDF SMILES Flexibase

67446679

Analogs

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Popular Name: N-[2-(2-isobutyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxo-ethyl]acetamide N-[2-(2-isobutyl-5,7-dihydropyrr…

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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)	-0.46	3.48	-10.52	1	6	0	75	276.34	4	↓ MOL2 SDF SMILES Flexibase

67446730

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[6-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl]amino]etha 2-[[6-[2-[(4-methoxyphenyl)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)	1.26	5.51	-12.02	2	8	0	96	378.436	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	5.92	-39.05	3	8	1	98	379.444	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	5.99	-37.39	3	8	1	98	379.444	7	↓ MOL2 SDF SMILES Flexibase

67446766

Analogs

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Popular Name: (2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(1-methylbenzotriazol-5-yl)methanone (2-ethyl-5,7-dihydropyrrolo[3,4-…

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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)	0.29	4.67	-12.43	0	7	0	77	308.345	2	↓ MOL2 SDF SMILES Flexibase

67446864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-isobutyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N,6-dimethyl-pyrimidin-2-amine 4-(2-isobutyl-5,7-dihydropyrrolo…

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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)	2.01	8.86	-30.49	2	6	1	68	299.402	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	8.51	-8.26	1	6	0	67	298.394	4	↓ MOL2 SDF SMILES Flexibase

67446896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)pyridine-2-carbonitrile 5-(2-tert-butyl-5,7-dihydropyrro…

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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)	0.63	6.14	-12.63	0	6	0	83	307.357	2	↓ MOL2 SDF SMILES Flexibase

67446910

Analogs

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Popular Name: 2-(2-isobutyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-4-methyl-7-methylsulfanyl-quinoline 2-(2-isobutyl-5,7-dihydropyrrolo…

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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)	4.21	11.31	-10.24	0	4	0	42	364.518	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.21	11.66	-30.43	1	4	1	43	365.526	4	↓ MOL2 SDF SMILES Flexibase

67447073

Analogs

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Popular Name: [(7S)-2-amino-7-methyl-4-(m-tolyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-aminophenyl)methanone [(7S)-2-amino-7-methyl-4-(m-toly…

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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	7.62	-11.94	4	6	0	98	359.433	2	↓ MOL2 SDF SMILES Flexibase

67447074

Analogs

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Popular Name: [(7R)-2-amino-7-methyl-4-(m-tolyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-aminophenyl)methanone [(7R)-2-amino-7-methyl-4-(m-toly…

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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	7.63	-12.09	4	6	0	98	359.433	2	↓ MOL2 SDF SMILES Flexibase

67447078

Analogs

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Popular Name: (2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-imidazol-1-ylphenyl)methanone (2-ethyl-5,7-dihydropyrrolo[3,4-…

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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)	0.22	8.61	-13.07	0	6	0	64	319.368	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.22	9.13	-44.86	1	6	1	65	320.376	3	↓ MOL2 SDF SMILES Flexibase

67447084

Analogs

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Popular Name: ethyl ethyl

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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)	2.74	11.13	-12.44	0	6	0	68	346.39	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	11.59	-43.97	1	6	1	69	347.398	5	↓ MOL2 SDF SMILES Flexibase

67447085

Analogs

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Popular Name: 3-(1,3-benzothiazol-2-yl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one 3-(1,3-benzothiazol-2-yl)-1-(2-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)	1.89	7.73	-12.39	0	5	0	59	338.436	4	↓ MOL2 SDF SMILES Flexibase

67447143

Analogs

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Popular Name: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-(2-isobutyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-on 3-(3-chloro-1H-1,2,4-triazol-5-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)	1.03	6.39	-11.24	1	7	0	88	334.811	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.03	6.23	-38.51	0	7	-1	86	333.803	5	↓ MOL2 SDF SMILES Flexibase

67447234

Analogs

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Popular Name: 2-butoxy-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone 2-butoxy-1-(2-ethyl-5,7-dihydrop…

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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)	1.07	6.38	-11.56	0	5	0	55	263.341	6	↓ MOL2 SDF SMILES Flexibase

67447399

Analogs

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Popular Name: (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-isopropoxyphenyl)methanone (2-tert-butyl-5,7-dihydropyrrolo…

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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)	2.82	8.54	-11.23	0	5	0	55	339.439	4	↓ MOL2 SDF SMILES Flexibase

67447408

Analogs

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Popular Name: (2R)-2-amino-3-ethylsulfanyl-1-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl] (2R)-2-amino-3-ethylsulfanyl-1-[…

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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)	0.88	6.02	-46.7	3	6	1	83	373.502	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	5.72	-9.85	2	6	0	81	372.494	7	↓ MOL2 SDF SMILES Flexibase

67447413

Analogs

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Popular Name: 2-tert-butyl-6-(6-cyclopropylpyrimidin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine 2-tert-butyl-6-(6-cyclopropylpyr…

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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)	2.18	9.48	-7.24	0	5	0	55	295.39	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	10.14	-33.53	1	5	1	56	296.398	3	↓ MOL2 SDF SMILES Flexibase

67457755

Analogs

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Popular Name: 2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-4-methyl-7-methylsulfanyl-quinoline 2-(2-tert-butyl-5,7-dihydropyrro…

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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)	4.62	11.28	-10.44	0	4	0	42	364.518	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	11.65	-30.57	1	4	1	43	365.526	3	↓ MOL2 SDF SMILES Flexibase

67457827

Analogs

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Popular Name: 1-(2-isobutyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one 1-(2-isobutyl-5,7-dihydropyrrolo…

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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)	1.56	8.45	-11.19	0	6	0	64	341.459	5	↓ MOL2 SDF SMILES Flexibase

67458376

Analogs

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Popular Name: 2-tert-butyl-6-pyrazin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine 2-tert-butyl-6-pyrazin-2-yl-5,7-…

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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)	1.60	5.75	-7.42	0	5	0	55	255.325	2	↓ MOL2 SDF SMILES Flexibase

67458491

Analogs

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Popular Name: 1-(azepan-1-yl)-4-(2-isobutyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)butane-1,4-dione 1-(azepan-1-yl)-4-(2-isobutyl-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)	1.70	9.11	-9.79	0	6	0	66	358.486	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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