3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(4-amino-3-propanoylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one

C119H100F5N31O7 — CID 159013778

About 3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(4-amino-3-propanoylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one

3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(4-amino-3-propanoylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one (PubChem CID 159013778) has the molecular formula C119H100F5N31O7 and a molecular weight of 2171.31 g/mol. Its IUPAC name is 3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(4-amino-3-propanoylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(4-amino-3-propanoylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one
• PubChem CID: 159013778
• Molecular Formula: C119H100F5N31O7
• Molecular Weight: 2171.31 g/mol
• Exact Mass: 2169.83
• IUPAC Name: 3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(4-amino-3-propanoylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one
• SMILES: CCC(=O)c1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2)c2ncnc(N)c12.Cc1cccc2cc(Cn3nc(C(F)F)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12.Cc1cccc2cc(Cn3nc(C(N)=O)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12.Cc1ccccc1-n1c(Cn2nc(C(F)F)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(CF)c3c(N)ncnc32)cc2cccc(C)c2c1=O
• InChI: InChI=1S/C25H22N6O2.C24H20F2N6O.C24H21FN6O.C23H18F2N6O.C23H19N7O2/c1-3-19(32)22-21-23(26)27-14-28-24(21)30(29-22)13-18-12-16-9-7-8-15(2)20(16)25(33)31(18)17-10-5-4-6-11-17;1-13-6-3-4-9-17(13)32-16(10-15-8-5-7-14(2)18(15)24(32)33)11-31-23-19(20(30-31)21(25)26)22(27)28-12-29-23;1-14-6-3-4-9-19(14)31-17(10-16-8-5-7-15(2)20(16)24(31)32)12-30-23-21(18(11-25)29-30)22(26)27-13-28-23;1-13-6-5-7-14-10-16(31(23(32)17(13)14)15-8-3-2-4-9-15)11-30-22-18(19(29-30)20(24)25)21(26)27-12-28-22;1-13-6-5-7-14-10-16(30(23(32)17(13)14)15-8-3-2-4-9-15)11-29-22-18(19(28-29)21(25)31)20(24)26-12-27-22/h4-12,14H,3,13H2,1-2H3,(H2,26,27,28);3-10,12,21H,11H2,1-2H3,(H2,27,28,29);3-10,13H,11-12H2,1-2H3,(H2,26,27,28);2-10,12,20H,11H2,1H3,(H2,26,27,28);2-10,12H,11H2,1H3,(H2,25,31)(H2,24,26,27)
• InChIKey: JSVCWADDVPRMNT-UHFFFAOYSA-N
• XLogP: 18.00
• TPSA: 518.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 37
• Rotatable Bonds: 21
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2171.31
LogP ≤ 5	18.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(4-amino-3-propanoylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one?

The IUPAC name of 3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(4-amino-3-propanoylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one (CID 159013778) is 3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(4-amino-3-propanoylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one.

What is the SMILES notation for 3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(4-amino-3-propanoylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one?

The canonical SMILES for 3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(4-amino-3-propanoylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one is CCC(=O)c1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2)c2ncnc(N)c12.Cc1cccc2cc(Cn3nc(C(F)F)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12.Cc1cccc2cc(Cn3nc(C(N)=O)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12.Cc1ccccc1-n1c(Cn2nc(C(F)F)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(CF)c3c(N)ncnc32)cc2cccc(C)c2c1=O.

What is the InChIKey of 3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(4-amino-3-propanoylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one?

The InChIKey is JSVCWADDVPRMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2.C24H20F2N6O.C24H21FN6O.C23H18F2N6O.C23H19N7O2/c1-3-19(32)22-21-23(26)27-14-28-24(21)30(29-22)13-18-12-16-9-7-8-15(2)20(16)25(33)31(18)17-10-5-4-6-11-17;1-13-6-3-4-9-17(13)32-16(10-15-8-5-7-14(2)18(15)24(32)33)11-31-23-19(20(30-31)21(25)26)22(27)28-12-29-23;1-14-6-3-4-9-19(14)31-17(10-16-8-5-7-15(2)20(16)24(31)32)12-30-23-21(18(11-25)29-30)22(26)27-13-28-23;1-13-6-5-7-14-10-16(31(23(32)17(13)14)15-8-3-2-4-9-15)11-30-22-18(19(29-30)20(24)25)21(26)27-12-28-22;1-13-6-5-7-14-10-16(30(23(32)17(13)14)15-8-3-2-4-9-15)11-29-22-18(19(28-29)21(25)31)20(24)26-12-27-22/h4-12,14H,3,13H2,1-2H3,(H2,26,27,28);3-10,12,21H,11H2,1-2H3,(H2,27,28,29);3-10,13H,11-12H2,1-2H3,(H2,26,27,28);2-10,12,20H,11H2,1H3,(H2,26,27,28);2-10,12H,11H2,1H3,(H2,25,31)(H2,24,26,27).

What are the key properties of 3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(4-amino-3-propanoylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one?

3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(4-amino-3-propanoylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one has a molecular weight of 2171.31 g/mol, XLogP of 18.00, 21 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(4-amino-3-propanoylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one is sourced from PubChem (CID 159013778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).