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54448897

Analogs

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Popular Name: 1-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone 1-[4-(1-phenylpyrazolo[3,4-d]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)	1.11	10.28	-14.01	0	7	0	67	336.399	2	↓ MOL2 SDF SMILES Flexibase

37378907

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-3-methyl-6-propyl-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1- 1-[4-[1-(4-fluorophenyl)-3-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)	4.06	14.25	-12.25	0	7	0	67	438.551	6	↓ MOL2 SDF SMILES Flexibase

37378910

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-3-methyl-6-propyl-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2,2-dim 1-[4-[1-(4-fluorophenyl)-3-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)	4.32	14.08	-12.27	0	7	0	67	452.578	5	↓ MOL2 SDF SMILES Flexibase

37378954

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(1R)-1-methylbutyl]pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan- 1-[4-[1-(4-fluorophenyl)-3-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)	4.63	15.03	-11.95	0	7	0	67	466.605	6	↓ MOL2 SDF SMILES Flexibase

37378957

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(1S)-1-methylbutyl]pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan- 1-[4-[1-(4-fluorophenyl)-3-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)	4.63	15.03	-11.89	0	7	0	67	466.605	6	↓ MOL2 SDF SMILES Flexibase

37378973

Analogs

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Popular Name: 3-chloro-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(1R)-1-methylbutyl]pyrazolo[3,4-d]pyrimidin-4-yl]-1,4- 3-chloro-1-[4-[1-(4-fluorophenyl…

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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)	5.27	15.77	-10.58	0	7	0	67	515.077	7	↓ MOL2 SDF SMILES Flexibase

37378976

Analogs

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Popular Name: 3-chloro-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(1S)-1-methylbutyl]pyrazolo[3,4-d]pyrimidin-4-yl]-1,4- 3-chloro-1-[4-[1-(4-fluorophenyl…

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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)	5.27	15.77	-10.49	0	7	0	67	515.077	7	↓ MOL2 SDF SMILES Flexibase

37378983

Analogs

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Popular Name: 6-butyl-1-(4-fluorophenyl)-3-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrazolo[3,4-d]pyrimidine 6-butyl-1-(4-fluorophenyl)-3-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)	3.23	10.79	-20.22	0	8	0	84	460.579	6	↓ MOL2 SDF SMILES Flexibase

37378986

Analogs

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Popular Name: 1-(4-fluorophenyl)-3-methyl-6-[(1R)-1-methylbutyl]-4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrazolo[3, 1-(4-fluorophenyl)-3-methyl-6-[(…

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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	11.23	-20.26	0	8	0	84	474.606	6	↓ MOL2 SDF SMILES Flexibase

37378990

Analogs

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Popular Name: 1-(4-fluorophenyl)-3-methyl-6-[(1S)-1-methylbutyl]-4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrazolo[3, 1-(4-fluorophenyl)-3-methyl-6-[(…

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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	11.23	-20.1	0	8	0	84	474.606	6	↓ MOL2 SDF SMILES Flexibase

37379164

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)	3.09	15.2	-12.33	0	9	0	93	496.587	9	↓ MOL2 SDF SMILES Flexibase

37379219

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(1S)-1-methylbutyl]pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan- 1-[4-[1-(4-fluorophenyl)-3-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)	6.46	17.84	-11.86	0	7	0	67	508.686	10	↓ MOL2 SDF SMILES Flexibase

37379222

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(1R)-1-methylbutyl]pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan- 1-[4-[1-(4-fluorophenyl)-3-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)	6.46	17.84	-12	0	7	0	67	508.686	10	↓ MOL2 SDF SMILES Flexibase

37379225

Analogs

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Popular Name: 4-[1-(4-fluorophenyl)-3-methyl-6-[(1R)-1-methylbutyl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-1,4 4-[1-(4-fluorophenyl)-3-methyl-6…

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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)	3.69	13.96	-14	0	8	0	70	467.593	5	↓ MOL2 SDF SMILES Flexibase

37379228

Analogs

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Popular Name: 4-[1-(4-fluorophenyl)-3-methyl-6-[(1S)-1-methylbutyl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-1,4 4-[1-(4-fluorophenyl)-3-methyl-6…

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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)	3.69	13.96	-14.09	0	8	0	70	467.593	5	↓ MOL2 SDF SMILES Flexibase

37379231

Analogs

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Popular Name: 3-chloro-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(1R)-1-methylbutyl]pyrazolo[3,4-d]pyrimidin-4-yl]-1,4- 3-chloro-1-[4-[1-(4-fluorophenyl…

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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	15.34	-11.15	0	7	0	67	487.023	7	↓ MOL2 SDF SMILES Flexibase

37379235

Analogs

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Popular Name: 3-chloro-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(1S)-1-methylbutyl]pyrazolo[3,4-d]pyrimidin-4-yl]-1,4- 3-chloro-1-[4-[1-(4-fluorophenyl…

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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	15.34	-11.03	0	7	0	67	487.023	7	↓ MOL2 SDF SMILES Flexibase

37379422

Analogs

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Popular Name: 1-[4-[6-butyl-1-(4-fluorophenyl)-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methyl 1-[4-[6-butyl-1-(4-fluorophenyl)…

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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)	4.30	14.69	-12.24	0	7	0	67	452.578	6	↓ MOL2 SDF SMILES Flexibase

37379430

Analogs

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Popular Name: 1-[4-[6-butyl-1-(4-fluorophenyl)-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3-chloro 1-[4-[6-butyl-1-(4-fluorophenyl)…

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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)	4.94	15.32	-10.87	0	7	0	67	501.05	7	↓ MOL2 SDF SMILES Flexibase

37379441

Analogs

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Popular Name: 1-[4-[6-butyl-1-(4-fluorophenyl)-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methox 1-[4-[6-butyl-1-(4-fluorophenyl)…

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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)	3.16	13.65	-15.22	0	8	0	76	454.55	7	↓ MOL2 SDF SMILES Flexibase

37379520

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(1R)-1-methylbutyl]pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan- 1-[4-[1-(4-fluorophenyl)-3-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)	4.94	15.48	-12	0	7	0	67	466.605	7	↓ MOL2 SDF SMILES Flexibase

37379523

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(1S)-1-methylbutyl]pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan- 1-[4-[1-(4-fluorophenyl)-3-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)	4.94	15.48	-11.92	0	7	0	67	466.605	7	↓ MOL2 SDF SMILES Flexibase

37379526

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(1S)-1-methylbutyl]pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan- 1-[4-[1-(4-fluorophenyl)-3-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)	5.45	16.28	-11.97	0	7	0	67	480.632	8	↓ MOL2 SDF SMILES Flexibase

37379529

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(1R)-1-methylbutyl]pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan- 1-[4-[1-(4-fluorophenyl)-3-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)	5.45	16.28	-12.1	0	7	0	67	480.632	8	↓ MOL2 SDF SMILES Flexibase

37379544

Analogs

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Popular Name: (2R)-2-ethyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(1S)-1-methylbutyl]pyrazolo[3,4-d]pyrimidin-4-yl]- (2R)-2-ethyl-1-[4-[1-(4-fluoroph…

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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)	6.69	18.06	-10.78	0	7	0	67	522.713	10	↓ MOL2 SDF SMILES Flexibase

37379546

Analogs

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Popular Name: (2S)-2-ethyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(1S)-1-methylbutyl]pyrazolo[3,4-d]pyrimidin-4-yl]- (2S)-2-ethyl-1-[4-[1-(4-fluoroph…

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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)	6.69	17.78	-11.55	0	7	0	67	522.713	10	↓ MOL2 SDF SMILES Flexibase

37379623

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-6-isopentyl-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-me 1-[4-[1-(4-fluorophenyl)-6-isope…

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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)	4.51	15.17	-11.75	0	7	0	67	466.605	6	↓ MOL2 SDF SMILES Flexibase

37379626

Analogs

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Popular Name: 3-chloro-1-[4-[1-(4-fluorophenyl)-6-isopentyl-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1 3-chloro-1-[4-[1-(4-fluorophenyl…

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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)	5.16	15.72	-10.48	0	7	0	67	515.077	7	↓ MOL2 SDF SMILES Flexibase

37379633

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-6-isopentyl-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-me 1-[4-[1-(4-fluorophenyl)-6-isope…

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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)	3.38	14.21	-14.7	0	8	0	76	468.577	7	↓ MOL2 SDF SMILES Flexibase

37379714

Analogs

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Popular Name: N-ethyl-4-[1-(4-fluorophenyl)-3-methyl-6-propyl-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepane-1-carbo N-ethyl-4-[1-(4-fluorophenyl)-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)	3.88	12.49	-12.79	1	8	0	79	439.539	5	↓ MOL2 SDF SMILES Flexibase

37379803

Analogs

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Popular Name: 1-[4-[6-butyl-1-(4-fluorophenyl)-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-o 1-[4-[6-butyl-1-(4-fluorophenyl)…

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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	15.03	-12.22	0	7	0	67	452.578	7	↓ MOL2 SDF SMILES Flexibase

37379815

Analogs

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Popular Name: 1-[4-[6-butyl-1-(4-fluorophenyl)-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-o 1-[4-[6-butyl-1-(4-fluorophenyl)…

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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)	5.63	16.6	-12.06	0	7	0	67	480.632	9	↓ MOL2 SDF SMILES Flexibase

37379856

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(1R)-1-methylbutyl]pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan- 1-[4-[1-(4-fluorophenyl)-3-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)	5.21	15.31	-12	0	7	0	67	480.632	6	↓ MOL2 SDF SMILES Flexibase

37379859

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(1S)-1-methylbutyl]pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan- 1-[4-[1-(4-fluorophenyl)-3-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)	5.21	15.31	-11.85	0	7	0	67	480.632	6	↓ MOL2 SDF SMILES Flexibase

37379967

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Popular Name: 1-[4-[1-(4-fluorophenyl)-6-isopentyl-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]penta 1-[4-[1-(4-fluorophenyl)-6-isope…

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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)	5.34	16.33	-11.95	0	7	0	67	480.632	8	↓ MOL2 SDF SMILES Flexibase

37379973

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-6-isopentyl-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3,3- 1-[4-[1-(4-fluorophenyl)-6-isope…

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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)	5.37	16.71	-10.39	0	7	0	67	494.659	7	↓ MOL2 SDF SMILES Flexibase

37379981

Analogs

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Popular Name: (2R)-2-ethyl-1-[4-[1-(4-fluorophenyl)-6-isopentyl-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazep (2R)-2-ethyl-1-[4-[1-(4-fluoroph…

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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)	6.58	18.11	-10.9	0	7	0	67	522.713	10	↓ MOL2 SDF SMILES Flexibase

37379984

Analogs

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Popular Name: (2S)-2-ethyl-1-[4-[1-(4-fluorophenyl)-6-isopentyl-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazep (2S)-2-ethyl-1-[4-[1-(4-fluoroph…

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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)	6.58	17.83	-11.54	0	7	0	67	522.713	10	↓ MOL2 SDF SMILES Flexibase

37380043

Analogs

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Popular Name: N-ethyl-4-[1-(4-fluorophenyl)-6-isopentyl-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepane-1-ca N-ethyl-4-[1-(4-fluorophenyl)-6-…

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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)	4.65	13.76	-12.6	1	8	0	79	467.593	6	↓ MOL2 SDF SMILES Flexibase

37380086

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Popular Name: 4-[6-butyl-1-(4-fluorophenyl)-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carbox 4-[6-butyl-1-(4-fluorophenyl)-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)	4.43	13.27	-12.77	1	8	0	79	453.566	6	↓ MOL2 SDF SMILES Flexibase

37380546

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-6-isopentyl-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2,2- 1-[4-[1-(4-fluorophenyl)-6-isope…

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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)	5.10	15.26	-11.84	0	7	0	67	480.632	6	↓ MOL2 SDF SMILES Flexibase

37380576

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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)	3.86	16.5	-12.06	0	9	0	93	524.641	10	↓ MOL2 SDF SMILES Flexibase

37380579

Analogs

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Popular Name: 3-chloro-1-[4-[1-(4-fluorophenyl)-6-isopentyl-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1 3-chloro-1-[4-[1-(4-fluorophenyl…

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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)	4.27	15.45	-11.05	0	7	0	67	487.023	7	↓ MOL2 SDF SMILES Flexibase

37380585

Analogs

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Popular Name: 1-(4-fluorophenyl)-3-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-6-propyl-pyrazolo[3,4-d]pyrimidin 1-(4-fluorophenyl)-3-methyl-4-(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)	2.67	10.01	-20.26	0	8	0	84	446.552	5	↓ MOL2 SDF SMILES Flexibase

37380653

Analogs

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Popular Name: N-ethyl-4-[1-(4-fluorophenyl)-3-methyl-6-[(1R)-1-methylbutyl]pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diaz N-ethyl-4-[1-(4-fluorophenyl)-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)	4.76	13.72	-12.5	1	8	0	79	467.593	6	↓ MOL2 SDF SMILES Flexibase

37380656

Analogs

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Popular Name: N-ethyl-4-[1-(4-fluorophenyl)-3-methyl-6-[(1S)-1-methylbutyl]pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diaz N-ethyl-4-[1-(4-fluorophenyl)-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)	4.76	13.72	-12.44	1	8	0	79	467.593	6	↓ MOL2 SDF SMILES Flexibase

37380659

Analogs

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Popular Name: N-butyl-4-[1-(4-fluorophenyl)-3-methyl-6-[(1S)-1-methylbutyl]pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diaz N-butyl-4-[1-(4-fluorophenyl)-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)	5.82	15.24	-12.19	1	8	0	79	495.647	8	↓ MOL2 SDF SMILES Flexibase

37380662

Analogs

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Popular Name: N-butyl-4-[1-(4-fluorophenyl)-3-methyl-6-[(1R)-1-methylbutyl]pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diaz N-butyl-4-[1-(4-fluorophenyl)-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)	5.82	15.24	-12.17	1	8	0	79	495.647	8	↓ MOL2 SDF SMILES Flexibase

37381083

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-6-isopentyl-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hepta 1-[4-[1-(4-fluorophenyl)-6-isope…

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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)	6.35	17.89	-11.88	0	7	0	67	508.686	10	↓ MOL2 SDF SMILES Flexibase

37381086

Analogs

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Popular Name: 4-[1-(4-fluorophenyl)-6-isopentyl-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-1,4-diazepane 4-[1-(4-fluorophenyl)-6-isopenty…

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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	14.2	-14.18	0	8	0	70	467.593	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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