3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one

C102H81ClF2N32O4 — CID 159615048

About 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one

3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one (PubChem CID 159615048) has the molecular formula C102H81ClF2N32O4 and a molecular weight of 1892.44 g/mol. Its IUPAC name is 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one
• PubChem CID: 159615048
• Molecular Formula: C102H81ClF2N32O4
• Molecular Weight: 1892.44 g/mol
• Exact Mass: 1890.68
• IUPAC Name: 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one
• SMILES: Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(-c3ccccc3C(C)C)c(=O)c12.Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(-c3ccccc3Cl)c(=O)c12.Cc1ccccc1-n1c(Cn2nc(-c3cn[nH]c3)c3c(N)ncnc32)cc2ccccc2c1=O.Nc1ncnc2c1c(-c1cn[nH]c1)nn2Cc1cc2cccc(F)c2c(=O)n1-c1ccccc1F
• InChI: InChI=1S/C28H26N8O.C25H19ClN8O.C25H20N8O.C24H16F2N8O/c1-16(2)21-9-4-5-10-22(21)36-20(11-18-8-6-7-17(3)23(18)28(36)37)14-35-27-24(26(29)30-15-31-27)25(34-35)19-12-32-33-13-19;1-14-5-4-6-15-9-17(34(25(35)20(14)15)19-8-3-2-7-18(19)26)12-33-24-21(23(27)28-13-29-24)22(32-33)16-10-30-31-11-16;1-15-6-2-5-9-20(15)33-18(10-16-7-3-4-8-19(16)25(33)34)13-32-24-21(23(26)27-14-28-24)22(31-32)17-11-29-30-12-17;25-16-5-1-2-7-18(16)34-15(8-13-4-3-6-17(26)19(13)24(34)35)11-33-23-20(22(27)28-12-29-23)21(32-33)14-9-30-31-10-14/h4-13,15-16H,14H2,1-3H3,(H,32,33)(H2,29,30,31);2-11,13H,12H2,1H3,(H,30,31)(H2,27,28,29);2-12,14H,13H2,1H3,(H,29,30)(H2,26,27,28);1-10,12H,11H2,(H,30,31)(H2,27,28,29)
• InChIKey: MNEIKFZYVYZKAP-UHFFFAOYSA-N
• XLogP: 15.58
• TPSA: 481.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 17
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1892.44
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one?

The IUPAC name of 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one (CID 159615048) is 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one.

What is the SMILES notation for 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one?

The canonical SMILES for 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one is Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(-c3ccccc3C(C)C)c(=O)c12.Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(-c3ccccc3Cl)c(=O)c12.Cc1ccccc1-n1c(Cn2nc(-c3cn[nH]c3)c3c(N)ncnc32)cc2ccccc2c1=O.Nc1ncnc2c1c(-c1cn[nH]c1)nn2Cc1cc2cccc(F)c2c(=O)n1-c1ccccc1F.

What is the InChIKey of 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one?

The InChIKey is MNEIKFZYVYZKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O.C25H19ClN8O.C25H20N8O.C24H16F2N8O/c1-16(2)21-9-4-5-10-22(21)36-20(11-18-8-6-7-17(3)23(18)28(36)37)14-35-27-24(26(29)30-15-31-27)25(34-35)19-12-32-33-13-19;1-14-5-4-6-15-9-17(34(25(35)20(14)15)19-8-3-2-7-18(19)26)12-33-24-21(23(27)28-13-29-24)22(32-33)16-10-30-31-11-16;1-15-6-2-5-9-20(15)33-18(10-16-7-3-4-8-19(16)25(33)34)13-32-24-21(23(26)27-14-28-24)22(31-32)17-11-29-30-12-17;25-16-5-1-2-7-18(16)34-15(8-13-4-3-6-17(26)19(13)24(34)35)11-33-23-20(22(27)28-12-29-23)21(32-33)14-9-30-31-10-14/h4-13,15-16H,14H2,1-3H3,(H,32,33)(H2,29,30,31);2-11,13H,12H2,1H3,(H,30,31)(H2,27,28,29);2-12,14H,13H2,1H3,(H,29,30)(H2,26,27,28);1-10,12H,11H2,(H,30,31)(H2,27,28,29).

What are the key properties of 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one?

3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one has a molecular weight of 1892.44 g/mol, XLogP of 15.58, 17 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one is sourced from PubChem (CID 159615048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).