3-[[4-amino-3-[4-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

C109H95FIN27O6 — CID 161336472

About 3-[[4-amino-3-[4-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

3-[[4-amino-3-[4-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 161336472) has the molecular formula C109H95FIN27O6 and a molecular weight of 2025.04 g/mol. Its IUPAC name is 3-[[4-amino-3-[4-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[4-amino-3-[4-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• PubChem CID: 161336472
• Molecular Formula: C109H95FIN27O6
• Molecular Weight: 2025.04 g/mol
• Exact Mass: 2023.70
• IUPAC Name: 3-[[4-amino-3-[4-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• SMILES: CC(C)n1c(Cn2nc(I)c3c(N)ncnc32)cc2cccc(F)c2c1=O.CNC(=O)c1cccc(-c2nn(Cc3cc4cccc(C)c4c(=O)n3-c3ccccc3C)c3ncnc(N)c23)c1.Cc1ccccc1-n1c(Cn2nc(-c3ccc(CN)cc3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3cccc(C(N)=O)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
• InChI: InChI=1S/C31H27N7O2.C30H25N7O2.C30H27N7O.C18H16FIN6O/c1-18-8-4-5-13-24(18)38-23(15-20-10-6-9-19(2)25(20)31(38)40)16-37-29-26(28(32)34-17-35-29)27(36-37)21-11-7-12-22(14-21)30(39)33-3;1-17-7-3-4-12-23(17)37-22(14-19-9-5-8-18(2)24(19)30(37)39)15-36-29-25(27(31)33-16-34-29)26(35-36)20-10-6-11-21(13-20)28(32)38;1-18-6-3-4-9-24(18)37-23(14-22-8-5-7-19(2)25(22)30(37)38)16-36-29-26(28(32)33-17-34-29)27(35-36)21-12-10-20(15-31)11-13-21;1-9(2)26-11(6-10-4-3-5-12(19)13(10)18(26)27)7-25-17-14(15(20)24-25)16(21)22-8-23-17/h4-15,17H,16H2,1-3H3,(H,33,39)(H2,32,34,35);3-14,16H,15H2,1-2H3,(H2,32,38)(H2,31,33,34);3-14,17H,15-16,31H2,1-2H3,(H2,32,33,34);3-6,8-9H,7H2,1-2H3,(H2,21,22,23)
• InChIKey: VMCGFIVMXNUGSQ-UHFFFAOYSA-N
• XLogP: 16.15
• TPSA: 464.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2025.04
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-[4-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The IUPAC name of 3-[[4-amino-3-[4-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 161336472) is 3-[[4-amino-3-[4-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

What is the SMILES notation for 3-[[4-amino-3-[4-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The canonical SMILES for 3-[[4-amino-3-[4-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CC(C)n1c(Cn2nc(I)c3c(N)ncnc32)cc2cccc(F)c2c1=O.CNC(=O)c1cccc(-c2nn(Cc3cc4cccc(C)c4c(=O)n3-c3ccccc3C)c3ncnc(N)c23)c1.Cc1ccccc1-n1c(Cn2nc(-c3ccc(CN)cc3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3cccc(C(N)=O)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.

What is the InChIKey of 3-[[4-amino-3-[4-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The InChIKey is VMCGFIVMXNUGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N7O2.C30H25N7O2.C30H27N7O.C18H16FIN6O/c1-18-8-4-5-13-24(18)38-23(15-20-10-6-9-19(2)25(20)31(38)40)16-37-29-26(28(32)34-17-35-29)27(36-37)21-11-7-12-22(14-21)30(39)33-3;1-17-7-3-4-12-23(17)37-22(14-19-9-5-8-18(2)24(19)30(37)39)15-36-29-25(27(31)33-16-34-29)26(35-36)20-10-6-11-21(13-20)28(32)38;1-18-6-3-4-9-24(18)37-23(14-22-8-5-7-19(2)25(22)30(37)38)16-36-29-26(28(32)33-17-34-29)27(35-36)21-12-10-20(15-31)11-13-21;1-9(2)26-11(6-10-4-3-5-12(19)13(10)18(26)27)7-25-17-14(15(20)24-25)16(21)22-8-23-17/h4-15,17H,16H2,1-3H3,(H,33,39)(H2,32,34,35);3-14,16H,15H2,1-2H3,(H2,32,38)(H2,31,33,34);3-14,17H,15-16,31H2,1-2H3,(H2,32,33,34);3-6,8-9H,7H2,1-2H3,(H2,21,22,23).

What are the key properties of 3-[[4-amino-3-[4-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

3-[[4-amino-3-[4-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 2025.04 g/mol, XLogP of 16.15, 18 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-3-[4-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 161336472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).