3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzothiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide

C116H98N32O5S — CID 158252886

About 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzothiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide

3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzothiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide (PubChem CID 158252886) has the molecular formula C116H98N32O5S and a molecular weight of 2052.35 g/mol. Its IUPAC name is 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzothiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzothiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide
• PubChem CID: 158252886
• Molecular Formula: C116H98N32O5S
• Molecular Weight: 2052.35 g/mol
• Exact Mass: 2050.81
• IUPAC Name: 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzothiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4C)c4ncnc(N)c34)cc2[nH]1.CCc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2C)c2ncnc(N)c12.Cc1cccc2cc(Cn3nc(-c4ccc5sc(N)nc5c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12.Cc1ccccc1-n1c(Cn2nc(-c3ccc4nc(N)[nH]c4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
• InChI: InChI=1S/C32H27N9O2.C30H25N9O.C29H22N8OS.C25H24N6O/c1-17-7-4-5-10-25(17)41-22(13-20-9-6-8-18(2)26(20)31(41)43)15-40-30-27(29(33)34-16-35-30)28(39-40)21-11-12-23-24(14-21)38-32(37-23)36-19(3)42;1-16-6-3-4-9-23(16)39-20(12-18-8-5-7-17(2)24(18)29(39)40)14-38-28-25(27(31)33-15-34-28)26(37-38)19-10-11-21-22(13-19)36-30(32)35-21;1-16-6-5-7-17-12-20(37(28(38)23(16)17)19-8-3-2-4-9-19)14-36-27-24(26(30)32-15-33-27)25(35-36)18-10-11-22-21(13-18)34-29(31)39-22;1-4-19-22-23(26)27-14-28-24(22)30(29-19)13-18-12-17-10-7-9-16(3)21(17)25(32)31(18)20-11-6-5-8-15(20)2/h4-14,16H,15H2,1-3H3,(H2,33,34,35)(H2,36,37,38,42);3-13,15H,14H2,1-2H3,(H2,31,33,34)(H3,32,35,36);2-13,15H,14H2,1H3,(H2,31,34)(H2,30,32,33);5-12,14H,4,13H2,1-3H3,(H2,26,27,28)
• InChIKey: GGXVKHDASDRVFG-UHFFFAOYSA-N
• XLogP: 18.25
• TPSA: 517.87 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 17
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2052.35
LogP ≤ 5	18.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzothiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide?

The IUPAC name of 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzothiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide (CID 158252886) is 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzothiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide.

What is the SMILES notation for 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzothiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide?

The canonical SMILES for 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzothiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4C)c4ncnc(N)c34)cc2[nH]1.CCc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2C)c2ncnc(N)c12.Cc1cccc2cc(Cn3nc(-c4ccc5sc(N)nc5c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12.Cc1ccccc1-n1c(Cn2nc(-c3ccc4nc(N)[nH]c4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.

What is the InChIKey of 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzothiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide?

The InChIKey is GGXVKHDASDRVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N9O2.C30H25N9O.C29H22N8OS.C25H24N6O/c1-17-7-4-5-10-25(17)41-22(13-20-9-6-8-18(2)26(20)31(41)43)15-40-30-27(29(33)34-16-35-30)28(39-40)21-11-12-23-24(14-21)38-32(37-23)36-19(3)42;1-16-6-3-4-9-23(16)39-20(12-18-8-5-7-17(2)24(18)29(39)40)14-38-28-25(27(31)33-15-34-28)26(37-38)19-10-11-21-22(13-19)36-30(32)35-21;1-16-6-5-7-17-12-20(37(28(38)23(16)17)19-8-3-2-4-9-19)14-36-27-24(26(30)32-15-33-27)25(35-36)18-10-11-22-21(13-18)34-29(31)39-22;1-4-19-22-23(26)27-14-28-24(22)30(29-19)13-18-12-17-10-7-9-16(3)21(17)25(32)31(18)20-11-6-5-8-15(20)2/h4-14,16H,15H2,1-3H3,(H2,33,34,35)(H2,36,37,38,42);3-13,15H,14H2,1-2H3,(H2,31,33,34)(H3,32,35,36);2-13,15H,14H2,1H3,(H2,31,34)(H2,30,32,33);5-12,14H,4,13H2,1-3H3,(H2,26,27,28).

What are the key properties of 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzothiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide?

3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzothiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide has a molecular weight of 2052.35 g/mol, XLogP of 18.25, 17 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzothiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide is sourced from PubChem (CID 158252886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).