6-[4-amino-3-(4-fluorophenyl)-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one

C55H42F2N12O3 — CID 138659394

About 6-[4-amino-3-(4-fluorophenyl)-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one

6-[4-amino-3-(4-fluorophenyl)-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one (PubChem CID 138659394) has the molecular formula C55H42F2N12O3 and a molecular weight of 957.02 g/mol. Its IUPAC name is 6-[4-amino-3-(4-fluorophenyl)-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[4-amino-3-(4-fluorophenyl)-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
• PubChem CID: 138659394
• Molecular Formula: C55H42F2N12O3
• Molecular Weight: 957.02 g/mol
• Exact Mass: 956.35
• IUPAC Name: 6-[4-amino-3-(4-fluorophenyl)-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
• SMILES: Cc1ccccc1-n1c(Cn2nc(-c3ccc(F)cc3)c3c(N)nc(-c4cc(C)c5c(=O)n(-c6ccccc6F)c(Cn6nc(C#C[C@@H](C)O)c7c(N)ncnc76)cc5c4)nc32)cc2cccc(C)c2c1=O
• InChI: InChI=1S/C55H42F2N12O3/c1-29-10-5-7-14-42(29)68-38(24-34-12-9-11-30(2)44(34)54(68)71)27-67-53-47(48(65-67)33-17-19-37(56)20-18-33)50(59)62-51(63-53)36-22-31(3)45-35(23-36)25-39(69(55(45)72)43-15-8-6-13-40(43)57)26-66-52-46(49(58)60-28-61-52)41(64-66)21-16-32(4)70/h5-15,17-20,22-25,28,32,70H,26-27H2,1-4H3,(H2,58,60,61)(H2,59,62,63)/t32-/m1/s1
• InChIKey: IFUQLJCAJXDNGN-JGCGQSQUSA-N
• XLogP: 8.10
• TPSA: 203.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.02
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-3-(4-fluorophenyl)-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?

The IUPAC name of 6-[4-amino-3-(4-fluorophenyl)-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one (CID 138659394) is 6-[4-amino-3-(4-fluorophenyl)-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one.

What is the SMILES notation for 6-[4-amino-3-(4-fluorophenyl)-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?

The canonical SMILES for 6-[4-amino-3-(4-fluorophenyl)-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one is Cc1ccccc1-n1c(Cn2nc(-c3ccc(F)cc3)c3c(N)nc(-c4cc(C)c5c(=O)n(-c6ccccc6F)c(Cn6nc(C#C[C@@H](C)O)c7c(N)ncnc76)cc5c4)nc32)cc2cccc(C)c2c1=O.

What is the InChIKey of 6-[4-amino-3-(4-fluorophenyl)-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?

The InChIKey is IFUQLJCAJXDNGN-JGCGQSQUSA-N. The full InChI is InChI=1S/C55H42F2N12O3/c1-29-10-5-7-14-42(29)68-38(24-34-12-9-11-30(2)44(34)54(68)71)27-67-53-47(48(65-67)33-17-19-37(56)20-18-33)50(59)62-51(63-53)36-22-31(3)45-35(23-36)25-39(69(55(45)72)43-15-8-6-13-40(43)57)26-66-52-46(49(58)60-28-61-52)41(64-66)21-16-32(4)70/h5-15,17-20,22-25,28,32,70H,26-27H2,1-4H3,(H2,58,60,61)(H2,59,62,63)/t32-/m1/s1.

What are the key properties of 6-[4-amino-3-(4-fluorophenyl)-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?

6-[4-amino-3-(4-fluorophenyl)-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one has a molecular weight of 957.02 g/mol, XLogP of 8.10, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-amino-3-(4-fluorophenyl)-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one is sourced from PubChem (CID 138659394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).