3-[(3-acetyl-4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(2-hydroxypropan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-methylphenyl)isoquinolin-1-one

C99H87ClN26O6 — CID 167541021

About 3-[(3-acetyl-4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(2-hydroxypropan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-methylphenyl)isoquinolin-1-one

3-[(3-acetyl-4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(2-hydroxypropan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 167541021) has the molecular formula C99H87ClN26O6 and a molecular weight of 1772.41 g/mol. Its IUPAC name is 3-[(3-acetyl-4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(2-hydroxypropan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[(3-acetyl-4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(2-hydroxypropan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-methylphenyl)isoquinolin-1-one
• PubChem CID: 167541021
• Molecular Formula: C99H87ClN26O6
• Molecular Weight: 1772.41 g/mol
• Exact Mass: 1770.70
• IUPAC Name: 3-[(3-acetyl-4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(2-hydroxypropan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-methylphenyl)isoquinolin-1-one
• SMILES: CC(=O)c1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2)c2ncnc(N)c12.Cc1cccc2cc(Cn3nc(C(C)(C)O)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12.Cc1cccc2cc(Cn3nc(C(C)C)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12.Cc1ccccc1-n1c(Cn2nc(-c3cn[nH]c3)c3c(N)ncnc32)cc2cccc(Cl)c2c1=O
• InChI: InChI=1S/C25H19ClN8O.C25H24N6O2.C25H24N6O.C24H20N6O2/c1-14-5-2-3-8-19(14)34-17(9-15-6-4-7-18(26)20(15)25(34)35)12-33-24-21(23(27)28-13-29-24)22(32-33)16-10-30-31-11-16;1-15-8-7-9-16-12-18(31(24(32)19(15)16)17-10-5-4-6-11-17)13-30-23-20(22(26)27-14-28-23)21(29-30)25(2,3)33;1-15(2)22-21-23(26)27-14-28-24(21)30(29-22)13-19-12-17-9-7-8-16(3)20(17)25(32)31(19)18-10-5-4-6-11-18;1-14-7-6-8-16-11-18(30(24(32)19(14)16)17-9-4-3-5-10-17)12-29-23-20(21(28-29)15(2)31)22(25)26-13-27-23/h2-11,13H,12H2,1H3,(H,30,31)(H2,27,28,29);4-12,14,33H,13H2,1-3H3,(H2,26,27,28);4-12,14-15H,13H2,1-3H3,(H2,26,27,28);3-11,13H,12H2,1-2H3,(H2,25,26,27)
• InChIKey: BEQVQUSKWKKIFE-UHFFFAOYSA-N
• XLogP: 14.87
• TPSA: 432.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1772.41
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetyl-4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(2-hydroxypropan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-methylphenyl)isoquinolin-1-one?

The IUPAC name of 3-[(3-acetyl-4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(2-hydroxypropan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-methylphenyl)isoquinolin-1-one (CID 167541021) is 3-[(3-acetyl-4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(2-hydroxypropan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-methylphenyl)isoquinolin-1-one.

What is the SMILES notation for 3-[(3-acetyl-4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(2-hydroxypropan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-methylphenyl)isoquinolin-1-one?

The canonical SMILES for 3-[(3-acetyl-4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(2-hydroxypropan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-methylphenyl)isoquinolin-1-one is CC(=O)c1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2)c2ncnc(N)c12.Cc1cccc2cc(Cn3nc(C(C)(C)O)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12.Cc1cccc2cc(Cn3nc(C(C)C)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12.Cc1ccccc1-n1c(Cn2nc(-c3cn[nH]c3)c3c(N)ncnc32)cc2cccc(Cl)c2c1=O.

What is the InChIKey of 3-[(3-acetyl-4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(2-hydroxypropan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-methylphenyl)isoquinolin-1-one?

The InChIKey is BEQVQUSKWKKIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN8O.C25H24N6O2.C25H24N6O.C24H20N6O2/c1-14-5-2-3-8-19(14)34-17(9-15-6-4-7-18(26)20(15)25(34)35)12-33-24-21(23(27)28-13-29-24)22(32-33)16-10-30-31-11-16;1-15-8-7-9-16-12-18(31(24(32)19(15)16)17-10-5-4-6-11-17)13-30-23-20(22(26)27-14-28-23)21(29-30)25(2,3)33;1-15(2)22-21-23(26)27-14-28-24(21)30(29-22)13-19-12-17-9-7-8-16(3)20(17)25(32)31(19)18-10-5-4-6-11-18;1-14-7-6-8-16-11-18(30(24(32)19(14)16)17-9-4-3-5-10-17)12-29-23-20(21(28-29)15(2)31)22(25)26-13-27-23/h2-11,13H,12H2,1H3,(H,30,31)(H2,27,28,29);4-12,14,33H,13H2,1-3H3,(H2,26,27,28);4-12,14-15H,13H2,1-3H3,(H2,26,27,28);3-11,13H,12H2,1-2H3,(H2,25,26,27).

What are the key properties of 3-[(3-acetyl-4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(2-hydroxypropan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-methylphenyl)isoquinolin-1-one?

3-[(3-acetyl-4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(2-hydroxypropan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 1772.41 g/mol, XLogP of 14.87, 16 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-acetyl-4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(2-hydroxypropan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(4-amino-3-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 167541021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).