3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one

C103H93FN32O5 — CID 158638788

About 3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one

3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 158638788) has the molecular formula C103H93FN32O5 and a molecular weight of 1878.09 g/mol. Its IUPAC name is 3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 158638788
• Molecular Formula: C103H93FN32O5
• Molecular Weight: 1878.09 g/mol
• Exact Mass: 1876.80
• IUPAC Name: 3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one
• SMILES: Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2c(C)nn(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3cc(F)ccc3CN)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3ccccc3CN)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(C#CCO)c3c(N)ncnc32)nc2c(C)nn(C)c2c1=O
• InChI: InChI=1S/C30H26FN7O.C30H27N7O.C23H21N9O2.C20H19N9O/c1-17-6-3-4-9-24(17)38-22(12-19-8-5-7-18(2)25(19)30(38)39)15-37-29-26(28(33)34-16-35-29)27(36-37)23-13-21(31)11-10-20(23)14-32;1-18-8-3-6-13-24(18)37-22(14-20-11-7-9-19(2)25(20)30(37)38)16-36-29-26(28(32)33-17-34-29)27(35-36)23-12-5-4-10-21(23)15-31;1-13-7-4-5-9-16(13)32-17(27-19-14(2)28-30(3)20(19)23(32)34)11-31-22-18(21(24)25-12-26-22)15(29-31)8-6-10-33;1-11-6-4-5-7-13(11)29-14(25-15-12(2)26-27(3)17(15)20(29)30)8-28-10-24-16-18(21)22-9-23-19(16)28/h3-13,16H,14-15,32H2,1-2H3,(H2,33,34,35);3-14,17H,15-16,31H2,1-2H3,(H2,32,33,34);4-5,7,9,12,33H,10-11H2,1-3H3,(H2,24,25,26);4-7,9-10H,8H2,1-3H3,(H2,21,22,23)
• InChIKey: IACNJFRJWPUMIC-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 500.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 16
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1878.09
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one (CID 158638788) is 3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one is Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2c(C)nn(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3cc(F)ccc3CN)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3ccccc3CN)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(C#CCO)c3c(N)ncnc32)nc2c(C)nn(C)c2c1=O.

What is the InChIKey of 3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one?

The InChIKey is IACNJFRJWPUMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN7O.C30H27N7O.C23H21N9O2.C20H19N9O/c1-17-6-3-4-9-24(17)38-22(12-19-8-5-7-18(2)25(19)30(38)39)15-37-29-26(28(33)34-16-35-29)27(36-37)23-13-21(31)11-10-20(23)14-32;1-18-8-3-6-13-24(18)37-22(14-20-11-7-9-19(2)25(20)30(37)38)16-36-29-26(28(32)33-17-34-29)27(35-36)23-12-5-4-10-21(23)15-31;1-13-7-4-5-9-16(13)32-17(27-19-14(2)28-30(3)20(19)23(32)34)11-31-22-18(21(24)25-12-26-22)15(29-31)8-6-10-33;1-11-6-4-5-7-13(11)29-14(25-15-12(2)26-27(3)17(15)20(29)30)8-28-10-24-16-18(21)22-9-23-19(16)28/h3-13,16H,14-15,32H2,1-2H3,(H2,33,34,35);3-14,17H,15-16,31H2,1-2H3,(H2,32,33,34);4-5,7,9,12,33H,10-11H2,1-3H3,(H2,24,25,26);4-7,9-10H,8H2,1-3H3,(H2,21,22,23).

What are the key properties of 3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one?

3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 1878.09 g/mol, XLogP of 11.50, 16 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 158638788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).