6-[4-amino-3-(4-fluoro-3-hydroxyphenyl)-1-[[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclopentyl-8-methylisoquinolin-1-one

C49H39F2IN12O3 — CID 138659281

About 6-[4-amino-3-(4-fluoro-3-hydroxyphenyl)-1-[[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclopentyl-8-methylisoquinolin-1-one

6-[4-amino-3-(4-fluoro-3-hydroxyphenyl)-1-[[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclopentyl-8-methylisoquinolin-1-one (PubChem CID 138659281) has the molecular formula C49H39F2IN12O3 and a molecular weight of 1008.83 g/mol. Its IUPAC name is 6-[4-amino-3-(4-fluoro-3-hydroxyphenyl)-1-[[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclopentyl-8-methylisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[4-amino-3-(4-fluoro-3-hydroxyphenyl)-1-[[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclopentyl-8-methylisoquinolin-1-one
• PubChem CID: 138659281
• Molecular Formula: C49H39F2IN12O3
• Molecular Weight: 1008.83 g/mol
• Exact Mass: 1008.23
• IUPAC Name: 6-[4-amino-3-(4-fluoro-3-hydroxyphenyl)-1-[[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclopentyl-8-methylisoquinolin-1-one
• SMILES: Cc1ccccc1-n1c(Cn2nc(-c3ccc(F)c(O)c3)c3c(N)nc(-c4cc(C)c5c(=O)n(C6CCCC6)c(Cn6nc(I)c7c(N)ncnc76)cc5c4)nc32)cc2cccc(F)c2c1=O
• InChI: InChI=1S/C49H39F2IN12O3/c1-24-8-3-6-13-35(24)64-32(18-26-9-7-12-34(51)38(26)49(64)67)22-62-47-39(41(59-62)27-14-15-33(50)36(65)20-27)44(54)57-45(58-47)29-16-25(2)37-28(17-29)19-31(63(48(37)66)30-10-4-5-11-30)21-61-46-40(42(52)60-61)43(53)55-23-56-46/h3,6-9,12-20,23,30,65H,4-5,10-11,21-22H2,1-2H3,(H2,53,55,56)(H2,54,57,58)
• InChIKey: BAFMOOPGVGSTBC-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 203.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.83
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-3-(4-fluoro-3-hydroxyphenyl)-1-[[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclopentyl-8-methylisoquinolin-1-one?

The IUPAC name of 6-[4-amino-3-(4-fluoro-3-hydroxyphenyl)-1-[[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclopentyl-8-methylisoquinolin-1-one (CID 138659281) is 6-[4-amino-3-(4-fluoro-3-hydroxyphenyl)-1-[[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclopentyl-8-methylisoquinolin-1-one.

What is the SMILES notation for 6-[4-amino-3-(4-fluoro-3-hydroxyphenyl)-1-[[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclopentyl-8-methylisoquinolin-1-one?

The canonical SMILES for 6-[4-amino-3-(4-fluoro-3-hydroxyphenyl)-1-[[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclopentyl-8-methylisoquinolin-1-one is Cc1ccccc1-n1c(Cn2nc(-c3ccc(F)c(O)c3)c3c(N)nc(-c4cc(C)c5c(=O)n(C6CCCC6)c(Cn6nc(I)c7c(N)ncnc76)cc5c4)nc32)cc2cccc(F)c2c1=O.

What is the InChIKey of 6-[4-amino-3-(4-fluoro-3-hydroxyphenyl)-1-[[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclopentyl-8-methylisoquinolin-1-one?

The InChIKey is BAFMOOPGVGSTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39F2IN12O3/c1-24-8-3-6-13-35(24)64-32(18-26-9-7-12-34(51)38(26)49(64)67)22-62-47-39(41(59-62)27-14-15-33(50)36(65)20-27)44(54)57-45(58-47)29-16-25(2)37-28(17-29)19-31(63(48(37)66)30-10-4-5-11-30)21-61-46-40(42(52)60-61)43(53)55-23-56-46/h3,6-9,12-20,23,30,65H,4-5,10-11,21-22H2,1-2H3,(H2,53,55,56)(H2,54,57,58).

What are the key properties of 6-[4-amino-3-(4-fluoro-3-hydroxyphenyl)-1-[[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclopentyl-8-methylisoquinolin-1-one?

6-[4-amino-3-(4-fluoro-3-hydroxyphenyl)-1-[[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclopentyl-8-methylisoquinolin-1-one has a molecular weight of 1008.83 g/mol, XLogP of 8.50, 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-fluoro-3-hydroxyphenyl)-1-[[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclopentyl-8-methylisoquinolin-1-one is sourced from PubChem (CID 138659281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).