3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;methane;5-(3-methoxyphenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine

C91H82BrN17O6 — CID 161146638

About 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;methane;5-(3-methoxyphenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine

3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;methane;5-(3-methoxyphenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine (PubChem CID 161146638) has the molecular formula C91H82BrN17O6 and a molecular weight of 1589.67 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;methane;5-(3-methoxyphenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;methane;5-(3-methoxyphenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 161146638
• Molecular Formula: C91H82BrN17O6
• Molecular Weight: 1589.67 g/mol
• Exact Mass: 1587.58
• IUPAC Name: 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;methane;5-(3-methoxyphenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine
• SMILES: C.COc1cccc(-c2nn(Cc3cc4cccc(C)c4c(=O)n3-c3ccccc3C)c3ncnc(N)c23)c1.COc1cccc(C2=NCc3ncnc(N)c32)c1.Cc1ccccc1-n1c(CBr)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
• InChI: InChI=1S/C30H26N6O2.C29H24N6O2.C18H16BrNO.C13H12N4O.CH4/c1-18-8-4-5-13-24(18)36-22(14-20-10-6-9-19(2)25(20)30(36)37)16-35-29-26(28(31)32-17-33-29)27(34-35)21-11-7-12-23(15-21)38-3;1-17-7-3-4-12-23(17)35-21(13-19-9-5-8-18(2)24(19)29(35)37)15-34-28-25(27(30)31-16-32-28)26(33-34)20-10-6-11-22(36)14-20;1-12-6-3-4-9-16(12)20-15(11-19)10-14-8-5-7-13(2)17(14)18(20)21;1-18-9-4-2-3-8(5-9)12-11-10(6-15-12)16-7-17-13(11)14;/h4-15,17H,16H2,1-3H3,(H2,31,32,33);3-14,16,36H,15H2,1-2H3,(H2,30,31,32);3-10H,11H2,1-2H3;2-5,7H,6H2,1H3,(H2,14,16,17);1H4
• InChIKey: UODGRVPCBMHCEB-UHFFFAOYSA-N
• XLogP: 16.36
• TPSA: 308.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1589.67
LogP ≤ 5	16.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;methane;5-(3-methoxyphenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;methane;5-(3-methoxyphenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine (CID 161146638) is 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;methane;5-(3-methoxyphenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;methane;5-(3-methoxyphenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;methane;5-(3-methoxyphenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine is C.COc1cccc(-c2nn(Cc3cc4cccc(C)c4c(=O)n3-c3ccccc3C)c3ncnc(N)c23)c1.COc1cccc(C2=NCc3ncnc(N)c32)c1.Cc1ccccc1-n1c(CBr)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.

What is the InChIKey of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;methane;5-(3-methoxyphenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine?

The InChIKey is UODGRVPCBMHCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O2.C29H24N6O2.C18H16BrNO.C13H12N4O.CH4/c1-18-8-4-5-13-24(18)36-22(14-20-10-6-9-19(2)25(20)30(36)37)16-35-29-26(28(31)32-17-33-29)27(34-35)21-11-7-12-23(15-21)38-3;1-17-7-3-4-12-23(17)35-21(13-19-9-5-8-18(2)24(19)29(35)37)15-34-28-25(27(30)31-16-32-28)26(33-34)20-10-6-11-22(36)14-20;1-12-6-3-4-9-16(12)20-15(11-19)10-14-8-5-7-13(2)17(14)18(20)21;1-18-9-4-2-3-8(5-9)12-11-10(6-15-12)16-7-17-13(11)14;/h4-15,17H,16H2,1-3H3,(H2,31,32,33);3-14,16,36H,15H2,1-2H3,(H2,30,31,32);3-10H,11H2,1-2H3;2-5,7H,6H2,1H3,(H2,14,16,17);1H4.

What are the key properties of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;methane;5-(3-methoxyphenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine?

3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;methane;5-(3-methoxyphenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1589.67 g/mol, XLogP of 16.36, 13 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;methane;5-(3-methoxyphenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 161146638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).