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ZINC Item

Suppliers, Protomers, & Similar Substances

5562057

Analogs

39546886

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-2-[[7-(p-tolyl)-3,5,7,8-tetrazabicyclo[4.3.0]nona-2,4,8,10-tetraen-2-yl]sulfanyl]acetami N,N-diethyl-2-[[7-(p-tolyl)-3,5,…

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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)	2.63	11.12	-12.68	0	6	0	64	355.467	6	↓ MOL2 SDF SMILES Flexibase

32070506

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoic 3-[(1-phenylpyrazolo[3,4-d]pyrim…

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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)	0.86	7.4	-52.32	1	7	-1	96	282.283	5	↓ MOL2 SDF SMILES Flexibase

52887957

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-phenyl-6-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one 1-phenyl-6-[3-(2,2,2-trifluoroet…

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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)	3.92	6.33	-46.59	0	6	-1	76	383.375	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	7.74	-16.81	1	6	0	73	384.383	8	↓ MOL2 SDF SMILES Flexibase

11804363

Analogs

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Popular Name: 4-chloro-3-methyl-1-phenyl-pyrazolo[5,4-d]pyrimidine 4-chloro-3-methyl-1-phenyl-pyraz…

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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)	2.38	0.74	-7.91	0	4	0	44	244.685	1	↓ MOL2 SDF SMILES Flexibase

11804367

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-methyl-1-(p-tolyl)pyrazolo[5,4-d]pyrimidine 4-chloro-3-methyl-1-(p-tolyl)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)	2.83	1.07	-7.67	0	4	0	44	258.712	1	↓ MOL2 SDF SMILES Flexibase

11804370

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-1-(4-chlorophenyl)-3-methyl-pyrazolo[5,4-d]pyrimidine 4-chloro-1-(4-chlorophenyl)-3-me…

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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)	3.06	0.6	-6.24	0	4	0	44	279.13	1	↓ MOL2 SDF SMILES Flexibase

11804372

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-1-(4-fluorophenyl)-3-methyl-pyrazolo[5,4-d]pyrimidine 4-chloro-1-(4-fluorophenyl)-3-me…

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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)	2.55	1.48	-6.45	0	4	0	44	262.675	1	↓ MOL2 SDF SMILES Flexibase

53663592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine N-methyl-N-(1-phenylpyrazolo[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)	0.39	6.6	-54.62	3	6	1	74	269.332	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	6.21	-10.78	2	6	0	73	268.324	4	↓ MOL2 SDF SMILES Flexibase

13012306

Analogs

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Popular Name: 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-prop-2-ynyl-acetamide 2-[[1-(3-chlorophenyl)-4-oxo-5H-…

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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)	2.87	4.44	-44.45	1	7	-1	96	372.817	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	5.85	-17.01	2	7	0	93	373.825	5	↓ MOL2 SDF SMILES Flexibase

62606036

Analogs

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Popular Name: 4-chloro-1-(2-methoxyphenyl)-6-methyl-pyrazolo[3,4-d]pyrimidine 4-chloro-1-(2-methoxyphenyl)-6-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)	2.47	7.28	-9.81	0	5	0	53	274.711	2	↓ MOL2 SDF SMILES Flexibase

62606368

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-methoxyphenyl)-N-methyl-pyrazolo[3,4-d]pyrimidin-4-amine 1-(2-methoxyphenyl)-N-methyl-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)	1.56	6.77	-13.12	1	6	0	65	255.281	3	↓ MOL2 SDF SMILES Flexibase

62606371

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-1-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine N-ethyl-1-(2-methoxyphenyl)pyraz…

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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)	1.94	7.62	-12.42	1	6	0	65	269.308	4	↓ MOL2 SDF SMILES Flexibase

62606374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-methoxyphenyl)-N-propyl-pyrazolo[3,4-d]pyrimidin-4-amine 1-(2-methoxyphenyl)-N-propyl-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)	2.44	8.38	-12.17	1	6	0	65	283.335	5	↓ MOL2 SDF SMILES Flexibase

56687950

Analogs

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Popular Name: N-(4-imino-1-phenyl-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)-N'-methylthiourea N-(4-imino-1-phenyl-1,4-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)	-2.56	7.7	-40.86	4	7	1	85	300.371	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.27	8.03	-13.05	3	7	0	84	299.363	4	↓ MOL2 SDF SMILES Flexibase

56701104

Analogs

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Popular Name: N-allyl-N'-(4-imino-1-phenyl-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)thiourea N-allyl-N'-(4-imino-1-phenyl-1,4…

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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)	-1.91	9.05	-39.41	4	7	1	85	326.409	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.37	9.37	-12.1	3	7	0	84	325.401	6	↓ MOL2 SDF SMILES Flexibase

57927638

Analogs

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Popular Name: N-(1,1-dimethylpropyl)-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl-acetamide N-(1,1-dimethylpropyl)-2-(1-phen…

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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)	2.88	9.15	-12.31	1	6	0	73	355.467	6	↓ MOL2 SDF SMILES Flexibase

57994762

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N,N-dimethyl-2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanamide (2S)-N,N-dimethyl-2-[(1-phenylpy…

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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)	0.58	7.82	-13.61	1	7	0	76	310.361	4	↓ MOL2 SDF SMILES Flexibase

57994763

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N,N-dimethyl-2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanamide (2R)-N,N-dimethyl-2-[(1-phenylpy…

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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)	0.58	7.88	-13.26	1	7	0	76	310.361	4	↓ MOL2 SDF SMILES Flexibase

58538425

Analogs

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Popular Name: methyl 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)	1.20	3.64	-44.36	0	7	-1	93	269.24	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.74	5.67	-9.18	1	7	0	90	270.248	3	↓ MOL2 SDF SMILES Flexibase

14803916

Analogs

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Popular Name: 2-[1-(4-fluorophenyl)pyrazolo[4,5-e]pyrimidin-4-yl]sulfanyl-N-[(1R)-1-methylbutyl]acetamide 2-[1-(4-fluorophenyl)pyrazolo[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)	3.12	9.95	-11.28	1	6	0	73	373.457	7	↓ MOL2 SDF SMILES Flexibase

14803918

Analogs

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Popular Name: 2-[1-(4-fluorophenyl)pyrazolo[4,5-e]pyrimidin-4-yl]sulfanyl-N-[(1S)-1-methylbutyl]acetamide 2-[1-(4-fluorophenyl)pyrazolo[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)	3.12	9.95	-11.27	1	6	0	73	373.457	7	↓ MOL2 SDF SMILES Flexibase

62986743

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-1-(4-methoxyphenyl)-6-methyl-pyrazolo[3,4-d]pyrimidine 4-chloro-1-(4-methoxyphenyl)-6-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)	2.31	6.68	-7.88	0	5	0	53	274.711	2	↓ MOL2 SDF SMILES Flexibase

62986848

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methoxyphenyl)-N-methyl-pyrazolo[3,4-d]pyrimidin-4-amine 1-(4-methoxyphenyl)-N-methyl-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)	1.40	6.16	-11.22	1	6	0	65	255.281	3	↓ MOL2 SDF SMILES Flexibase

62986849

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine N-ethyl-1-(4-methoxyphenyl)pyraz…

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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)	1.77	7	-10.52	1	6	0	65	269.308	4	↓ MOL2 SDF SMILES Flexibase

54911941

Analogs

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Popular Name: 6-(2-isopentyloxyethylsulfanyl)-1-phenyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 6-(2-isopentyloxyethylsulfanyl)-…

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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)	4.38	7.19	-47.54	0	6	-1	76	357.459	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.92	8.57	-16.05	1	6	0	73	358.467	8	↓ MOL2 SDF SMILES Flexibase

69573341

Analogs

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Popular Name: (2S)-1-[methyl-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol (2S)-1-[methyl-(1-phenylpyrazolo…

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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)	1.32	6.82	-12.67	1	6	0	67	283.335	4	↓ MOL2 SDF SMILES Flexibase

69573343

Analogs

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Popular Name: (2R)-1-[methyl-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol (2R)-1-[methyl-(1-phenylpyrazolo…

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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)	1.32	6.75	-13.11	1	6	0	67	283.335	4	↓ MOL2 SDF SMILES Flexibase

65723742

Analogs

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Popular Name: 5-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylpentanamide 5-(1-phenylpyrazolo[3,4-d]pyrimi…

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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)	1.86	7.36	-15.81	2	6	0	87	327.413	7	↓ MOL2 SDF SMILES Flexibase

65723744

Analogs

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Popular Name: 5-[(4-oxo-1-phenyl-5H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]pentanamide 5-[(4-oxo-1-phenyl-5H-pyrazolo[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)	2.52	3.45	-56.04	2	7	-1	110	342.404	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	4.86	-23.39	3	7	0	107	343.412	7	↓ MOL2 SDF SMILES Flexibase

66054740

Analogs

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Popular Name: 1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidine 1-(4-bromophenyl)pyrazolo[3,4-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)	2.17	7.64	-8.88	0	4	0	44	275.109	1	↓ MOL2 SDF SMILES Flexibase

67172370

Analogs

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Popular Name: 4,6-dichloro-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine 4,6-dichloro-1-(4-fluorophenyl)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)	3.32	7.29	-5.62	0	4	0	44	283.093	1	↓ MOL2 SDF SMILES Flexibase

67172371

Analogs

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Popular Name: 4,6-dichloro-1-(p-tolyl)pyrazolo[3,4-d]pyrimidine 4,6-dichloro-1-(p-tolyl)pyrazolo…

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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)	3.61	7.9	-6.44	0	4	0	44	279.13	1	↓ MOL2 SDF SMILES Flexibase

67172373

Analogs

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Popular Name: 2-{[6-chloro-1-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethanol 2-{[6-chloro-1-(4-chlorophenyl)-…

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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)	2.39	4.69	-10.02	2	6	0	76	324.171	4	↓ MOL2 SDF SMILES Flexibase

70186089

Analogs

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Popular Name: N-(2-methylsulfanylethyl)-1-phenyl-pyrazolo[3,4-d]pyrimidin-4-amine N-(2-methylsulfanylethyl)-1-phen…

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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)	1.87	8.92	-11.72	1	5	0	56	285.376	5	↓ MOL2 SDF SMILES Flexibase

41471685

Analogs

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Popular Name: 1-(3-fluorophenyl)-N-propyl-pyrazolo[3,4-d]pyrimidin-4-amine 1-(3-fluorophenyl)-N-propyl-pyra…

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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)	2.57	8.54	-9.94	1	5	0	56	271.299	4	↓ MOL2 SDF SMILES Flexibase

41471754

Analogs

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Popular Name: N-ethyl-1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine N-ethyl-1-(3-fluorophenyl)pyrazo…

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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)	2.07	7.78	-10.08	1	5	0	56	257.272	3	↓ MOL2 SDF SMILES Flexibase

41471930

Analogs

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Popular Name: 1-(2-fluorophenyl)-N-propyl-pyrazolo[3,4-d]pyrimidin-4-amine 1-(2-fluorophenyl)-N-propyl-pyra…

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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)	2.55	8.9	-12.03	1	5	0	56	271.299	4	↓ MOL2 SDF SMILES Flexibase

41472003

Analogs

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Popular Name: N-ethyl-1-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine N-ethyl-1-(2-fluorophenyl)pyrazo…

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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)	2.05	8.14	-12.23	1	5	0	56	257.272	3	↓ MOL2 SDF SMILES Flexibase

41472187

Analogs

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Popular Name: 1-(4-bromophenyl)-N-propyl-pyrazolo[3,4-d]pyrimidin-4-amine 1-(4-bromophenyl)-N-propyl-pyraz…

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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)	3.03	9.1	-8.44	1	5	0	56	332.205	4	↓ MOL2 SDF SMILES Flexibase

41472224

Analogs

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Popular Name: 1-(4-bromophenyl)-N-ethyl-pyrazolo[3,4-d]pyrimidin-4-amine 1-(4-bromophenyl)-N-ethyl-pyrazo…

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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)	2.53	8.33	-8.64	1	5	0	56	318.178	3	↓ MOL2 SDF SMILES Flexibase

41472306

Analogs

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Popular Name: 1-(3-bromophenyl)-N-propyl-pyrazolo[3,4-d]pyrimidin-4-amine 1-(3-bromophenyl)-N-propyl-pyraz…

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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)	3.22	9.09	-9.36	1	5	0	56	332.205	4	↓ MOL2 SDF SMILES Flexibase

41472344

Analogs

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Popular Name: 1-(3-bromophenyl)-N-ethyl-pyrazolo[3,4-d]pyrimidin-4-amine 1-(3-bromophenyl)-N-ethyl-pyrazo…

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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	8.33	-9.54	1	5	0	56	318.178	3	↓ MOL2 SDF SMILES Flexibase

41474534

Analogs

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Popular Name: 1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine 1-(3-fluorophenyl)pyrazolo[3,4-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)	1.32	5.78	-11.55	2	5	0	70	229.218	1	↓ MOL2 SDF SMILES Flexibase

41474536

Analogs

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Popular Name: 1-(3-fluorophenyl)-N-methyl-pyrazolo[3,4-d]pyrimidin-4-amine 1-(3-fluorophenyl)-N-methyl-pyra…

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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)	1.69	6.93	-10.83	1	5	0	56	243.245	2	↓ MOL2 SDF SMILES Flexibase

41474550

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine 1-(2-fluorophenyl)pyrazolo[3,4-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)	1.30	6.14	-13.06	2	5	0	70	229.218	1	↓ MOL2 SDF SMILES Flexibase

41474552

Analogs

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Popular Name: 1-(2-fluorophenyl)-N-methyl-pyrazolo[3,4-d]pyrimidin-4-amine 1-(2-fluorophenyl)-N-methyl-pyra…

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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)	1.67	7.29	-12.91	1	5	0	56	243.245	2	↓ MOL2 SDF SMILES Flexibase

41474566

Analogs

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Popular Name: 1-(4-bromophenyl)-N-methyl-pyrazolo[3,4-d]pyrimidin-4-amine 1-(4-bromophenyl)-N-methyl-pyraz…

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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)	2.15	7.49	-9.33	1	5	0	56	304.151	2	↓ MOL2 SDF SMILES Flexibase

41474580

Analogs

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Popular Name: 1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-amine 1-(3-bromophenyl)pyrazolo[3,4-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)	1.96	6.33	-10.77	2	5	0	70	290.124	1	↓ MOL2 SDF SMILES Flexibase

41474582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-bromophenyl)-N-methyl-pyrazolo[3,4-d]pyrimidin-4-amine 1-(3-bromophenyl)-N-methyl-pyraz…

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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)	2.34	7.48	-10.22	1	5	0	56	304.151	2	↓ MOL2 SDF SMILES Flexibase

37115749

Analogs

40422501
1287710

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[methyl-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetic 2-[methyl-(1-phenylpyrazolo[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)	-0.08	9.48	-51.37	0	7	-1	87	282.283	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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