6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-1-one

C42H32Cl2FIN12O3 — CID 138659395

About 6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-1-one

6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-1-one (PubChem CID 138659395) has the molecular formula C42H32Cl2FIN12O3 and a molecular weight of 969.61 g/mol. Its IUPAC name is 6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-1-one
• PubChem CID: 138659395
• Molecular Formula: C42H32Cl2FIN12O3
• Molecular Weight: 969.61 g/mol
• Exact Mass: 968.11
• IUPAC Name: 6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-1-one
• SMILES: CC(C)n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)nc(-c4cc(Cl)c5c(=O)n(C6CC6)c(Cn6nc(I)c7c(N)ncnc76)cc5c4)nc32)cc2cccc(Cl)c2c1=O
• InChI: InChI=1S/C42H32Cl2FIN12O3/c1-18(2)57-25(10-19-4-3-5-28(43)30(19)41(57)60)15-56-40-32(34(53-56)21-9-23(45)14-27(59)12-21)37(48)51-38(52-40)22-8-20-11-26(58(24-6-7-24)42(61)31(20)29(44)13-22)16-55-39-33(35(46)54-55)36(47)49-17-50-39/h3-5,8-14,17-18,24,59H,6-7,15-16H2,1-2H3,(H2,47,49,50)(H2,48,51,52)
• InChIKey: RUORWLLJWWOICJ-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 203.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.61
LogP ≤ 5	7.86
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-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-1-one?

The IUPAC name of 6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-1-one (CID 138659395) is 6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-1-one.

What is the SMILES notation for 6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-1-one?

The canonical SMILES for 6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-1-one is CC(C)n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)nc(-c4cc(Cl)c5c(=O)n(C6CC6)c(Cn6nc(I)c7c(N)ncnc76)cc5c4)nc32)cc2cccc(Cl)c2c1=O.

What is the InChIKey of 6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-1-one?

The InChIKey is RUORWLLJWWOICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32Cl2FIN12O3/c1-18(2)57-25(10-19-4-3-5-28(43)30(19)41(57)60)15-56-40-32(34(53-56)21-9-23(45)14-27(59)12-21)37(48)51-38(52-40)22-8-20-11-26(58(24-6-7-24)42(61)31(20)29(44)13-22)16-55-39-33(35(46)54-55)36(47)49-17-50-39/h3-5,8-14,17-18,24,59H,6-7,15-16H2,1-2H3,(H2,47,49,50)(H2,48,51,52).

What are the key properties of 6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-1-one?

6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-1-one has a molecular weight of 969.61 g/mol, XLogP of 7.86, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-1-one is sourced from PubChem (CID 138659395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).