ZINC 12

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)	1.93	7.52	-17.19	2	8	0	98	387.447	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	7.93	-45.94	3	8	1	99	388.455	5	↓ MOL2 SDF SMILES Flexibase

41070253

Analogs

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Popular Name: N-[[(2S)-tetrahydrofuran-2-yl]methyl]-4-[(2,3,5-trimethylpyrazolo[4,3-d]pyrimidin-7-yl)amino]benzami N-[[(2S)-tetrahydrofuran-2-yl]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)	2.08	6.66	-16.08	2	8	0	94	380.452	5	↓ MOL2 SDF SMILES Flexibase

41070255

Analogs

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Popular Name: N-[[(2R)-tetrahydrofuran-2-yl]methyl]-4-[(2,3,5-trimethylpyrazolo[4,3-d]pyrimidin-7-yl)amino]benzami N-[[(2R)-tetrahydrofuran-2-yl]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)	2.08	6.68	-15.96	2	8	0	94	380.452	5	↓ MOL2 SDF SMILES Flexibase

41070257

Analogs

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Popular Name: (4-ethylpiperazin-1-yl)-[4-[(2,3,5-trimethylpyrazolo[4,3-d]pyrimidin-7-yl)amino]phenyl]methanone (4-ethylpiperazin-1-yl)-[4-[(2,3…

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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)	1.75	9.6	-49.95	2	8	1	80	394.503	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	7.39	-15.3	1	8	0	79	393.495	4	↓ MOL2 SDF SMILES Flexibase

41070259

Analogs

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Popular Name: [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[4-[(2,3,5-trimethylpyrazolo[4,3-d]pyrimidin-7-yl)amino]phenyl] [(2S,6R)-2,6-dimethylmorpholin-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)	2.05	8.24	-17.17	1	8	0	85	394.479	3	↓ MOL2 SDF SMILES Flexibase

41070261

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6R)-2,6-dimethylmorpholin-4-yl]-[4-[(2,3,5-trimethylpyrazolo[4,3-d]pyrimidin-7-yl)amino]phenyl] [(2R,6R)-2,6-dimethylmorpholin-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)	2.05	8.38	-15.28	1	8	0	85	394.479	3	↓ MOL2 SDF SMILES Flexibase

41070263

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[4-[(2,3,5-trimethylpyrazolo[4,3-d]pyrimidin-7-yl)amino]phenyl] [(2S,6S)-2,6-dimethylmorpholin-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)	2.05	8.38	-15.1	1	8	0	85	394.479	3	↓ MOL2 SDF SMILES Flexibase

41070264

Analogs

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Popular Name: N-[(5-methyl-2-furyl)methyl]-4-[(2,3,5-trimethylpyrazolo[4,3-d]pyrimidin-7-yl)amino]benzamide N-[(5-methyl-2-furyl)methyl]-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)	2.58	8.3	-16.02	2	8	0	98	390.447	5	↓ MOL2 SDF SMILES Flexibase

41070266

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2,3-dimethylpyrazolo[4,3-d]pyrimidin-7-yl)amino]-N-thiazol-2-yl-benzamide 3-[(2,3-dimethylpyrazolo[4,3-d]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)	2.34	7.83	-21.84	2	8	0	98	365.422	4	↓ MOL2 SDF SMILES Flexibase

41070268

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: morpholino-[3-[(2,3,5-trimethylpyrazolo[4,3-d]pyrimidin-7-yl)amino]phenyl]methanone morpholino-[3-[(2,3,5-trimethylp…

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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	6.72	-15.22	1	8	0	85	366.425	3	↓ MOL2 SDF SMILES Flexibase

41070270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-furylmethyl)-3-[(2,3,5-trimethylpyrazolo[4,3-d]pyrimidin-7-yl)amino]benzamide N-(2-furylmethyl)-3-[(2,3,5-trim…

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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	7.49	-17.04	2	8	0	98	376.42	5	↓ MOL2 SDF SMILES Flexibase

41070272

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-3-[(2,3,5-trimethylpyrazolo[4,3-d]pyrimidin-7-yl)amino]benzamide N-cyclopropyl-3-[(2,3,5-trimethy…

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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	7.22	-16.99	2	7	0	85	336.399	4	↓ MOL2 SDF SMILES Flexibase

41070274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyethyl)-3-[(2,3,5-trimethylpyrazolo[4,3-d]pyrimidin-7-yl)amino]benzamide N-(2-methoxyethyl)-3-[(2,3,5-tri…

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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	5.44	-17.33	2	8	0	94	354.414	6	↓ MOL2 SDF SMILES Flexibase

41070276

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methylpiperazin-1-yl)-[3-[(2,3,5-trimethylpyrazolo[4,3-d]pyrimidin-7-yl)amino]phenyl]methanone (4-methylpiperazin-1-yl)-[3-[(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)	1.35	9	-50.24	2	8	1	80	380.476	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	6.66	-14.62	1	8	0	79	379.468	3	↓ MOL2 SDF SMILES Flexibase

41070278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3,5-trimethyl-N-(3-pyridylmethyl)pyrazolo[4,3-d]pyrimidin-7-amine 2,3,5-trimethyl-N-(3-pyridylmeth…

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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)	0.54	5.23	-12.72	1	6	0	69	268.324	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.54	5.7	-42.64	2	6	1	70	269.332	3	↓ MOL2 SDF SMILES Flexibase

41070280

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-4-(5-ethyl-2,3-dimethyl-pyrazolo[4,3-d]pyrimidin-7-yl)-2,6-dimethyl-morpholine (2S,6R)-4-(5-ethyl-2,3-dimethyl-…

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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	6.8	-11.6	0	6	0	56	289.383	2	↓ MOL2 SDF SMILES Flexibase

41070282

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-4-(5-ethyl-2,3-dimethyl-pyrazolo[4,3-d]pyrimidin-7-yl)-2,6-dimethyl-morpholine (2R,6R)-4-(5-ethyl-2,3-dimethyl-…

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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	6.87	-11.32	0	6	0	56	289.383	2	↓ MOL2 SDF SMILES Flexibase

41070283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-4-(5-ethyl-2,3-dimethyl-pyrazolo[4,3-d]pyrimidin-7-yl)-2,6-dimethyl-morpholine (2S,6S)-4-(5-ethyl-2,3-dimethyl-…

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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	6.88	-11.38	0	6	0	56	289.383	2	↓ MOL2 SDF SMILES Flexibase

41070285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[5-(2-furyl)-2,3-dimethyl-pyrazolo[4,3-d]pyrimidin-7-yl]amino]phenyl]ethanone 1-[4-[[5-(2-furyl)-2,3-dimethyl-…

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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)	3.58	8.74	-19.82	1	7	0	86	347.378	4	↓ MOL2 SDF SMILES Flexibase

41070287

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[5-(2-furyl)-2,3-dimethyl-pyrazolo[4,3-d]pyrimidin-7-yl]amino]benzenesulfonamide 4-[[5-(2-furyl)-2,3-dimethyl-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)	2.38	3.3	-21.39	3	9	0	129	384.421	4	↓ MOL2 SDF SMILES Flexibase

41070290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-furyl)-2,3-dimethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-amine 5-(2-furyl)-2,3-dimethyl-N-[[(2S…

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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)	1.92	5.45	-15.86	1	7	0	78	313.361	4	↓ MOL2 SDF SMILES Flexibase

41070292

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-furyl)-2,3-dimethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-amine 5-(2-furyl)-2,3-dimethyl-N-[[(2R…

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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)	1.92	5.46	-15.84	1	7	0	78	313.361	4	↓ MOL2 SDF SMILES Flexibase

41070294

Analogs

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Popular Name: 1-[3-[[5-(2-furyl)-2,3-dimethyl-pyrazolo[4,3-d]pyrimidin-7-yl]amino]phenyl]ethanone 1-[3-[[5-(2-furyl)-2,3-dimethyl-…

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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	8.76	-19.19	1	7	0	86	347.378	4	↓ MOL2 SDF SMILES Flexibase

41070364

Analogs

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Popular Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dimethyl-pyrazolo[4,3-d]pyrimidin-7-amine N-[2-(3,4-dimethoxyphenyl)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)	1.74	7	-15.7	1	7	0	74	327.388	6	↓ MOL2 SDF SMILES Flexibase

41070368

Analogs

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Popular Name: 2,3,5-trimethyl-N-[(1-methylbenzimidazol-2-yl)methyl]pyrazolo[4,3-d]pyrimidin-7-amine 2,3,5-trimethyl-N-[(1-methylbenz…

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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	7.36	-15.81	1	7	0	73	321.388	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	7.79	-34.05	2	7	1	75	322.396	3	↓ MOL2 SDF SMILES Flexibase

41070370

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1-ethylbenzimidazol-2-yl)methyl]-2,3,5-trimethyl-pyrazolo[4,3-d]pyrimidin-7-amine N-[(1-ethylbenzimidazol-2-yl)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)	1.82	8.24	-15.32	1	7	0	73	335.415	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	8.71	-33.26	2	7	1	75	336.423	4	↓ MOL2 SDF SMILES Flexibase

41070372

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3,5-trimethyl-N-(4-pyridylmethyl)pyrazolo[4,3-d]pyrimidin-7-amine 2,3,5-trimethyl-N-(4-pyridylmeth…

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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)	0.49	5.26	-12.44	1	6	0	69	268.324	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.49	5.72	-43.24	2	6	1	70	269.332	3	↓ MOL2 SDF SMILES Flexibase

41070374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-methoxyphenyl)methyl]-N,2,3,5-tetramethyl-pyrazolo[4,3-d]pyrimidin-7-amine N-[(4-methoxyphenyl)methyl]-N,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)	2.08	8.43	-14.09	0	6	0	56	311.389	4	↓ MOL2 SDF SMILES Flexibase

41070376

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3-dimethyl-N-(4-pyridylmethyl)-5-(2-thienyl)pyrazolo[4,3-d]pyrimidin-7-amine 2,3-dimethyl-N-(4-pyridylmethyl)…

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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)	2.30	7.36	-14.23	1	6	0	69	336.424	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	7.82	-45.15	2	6	1	70	337.432	4	↓ MOL2 SDF SMILES Flexibase

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