3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one

C27H25FN6O3 — CID 58008832

About 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one

3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one (PubChem CID 58008832) has the molecular formula C27H25FN6O3 and a molecular weight of 500.53 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one
• PubChem CID: 58008832
• Molecular Formula: C27H25FN6O3
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.20
• IUPAC Name: 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one
• SMILES: Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(C3CCOCC3)c(=O)c12
• InChI: InChI=1S/C27H25FN6O3/c1-15-3-2-4-16-10-20(34(27(36)22(15)16)19-5-7-37-8-6-19)13-33-26-23(25(29)30-14-31-26)24(32-33)17-9-18(28)12-21(35)11-17/h2-4,9-12,14,19,35H,5-8,13H2,1H3,(H2,29,30,31)
• InChIKey: IVMXUWQNWPMPGL-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 121.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one?

The IUPAC name of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one (CID 58008832) is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one.

What is the SMILES notation for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one?

The canonical SMILES for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one is Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(C3CCOCC3)c(=O)c12.

What is the InChIKey of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one?

The InChIKey is IVMXUWQNWPMPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O3/c1-15-3-2-4-16-10-20(34(27(36)22(15)16)19-5-7-37-8-6-19)13-33-26-23(25(29)30-14-31-26)24(32-33)17-9-18(28)12-21(35)11-17/h2-4,9-12,14,19,35H,5-8,13H2,1H3,(H2,29,30,31).

What are the key properties of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one?

3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one has a molecular weight of 500.53 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one is sourced from PubChem (CID 58008832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).