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

C27H25FN6O2 — CID 58008597

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

3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopentyl-8-methylisoquinolin-1-one (PubChem CID 58008597) has the molecular formula C27H25FN6O2 and a molecular weight of 484.54 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopentyl-8-methylisoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopentyl-8-methylisoquinolin-1-one
• PubChem CID: 58008597
• Molecular Formula: C27H25FN6O2
• Molecular Weight: 484.54 g/mol
• Exact Mass: 484.20
• IUPAC Name: 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopentyl-8-methylisoquinolin-1-one
• SMILES: Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(C3CCCC3)c(=O)c12
• InChI: InChI=1S/C27H25FN6O2/c1-15-5-4-6-16-10-20(34(27(36)22(15)16)19-7-2-3-8-19)13-33-26-23(25(29)30-14-31-26)24(32-33)17-9-18(28)12-21(35)11-17/h4-6,9-12,14,19,35H,2-3,7-8,13H2,1H3,(H2,29,30,31)
• InChIKey: ZHLZDJGPLNSNOV-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 111.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.54
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-2-cyclopentyl-8-methylisoquinolin-1-one?

The IUPAC name of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopentyl-8-methylisoquinolin-1-one (CID 58008597) is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopentyl-8-methylisoquinolin-1-one.

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

The canonical SMILES for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopentyl-8-methylisoquinolin-1-one is Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(C3CCCC3)c(=O)c12.

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

The InChIKey is ZHLZDJGPLNSNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O2/c1-15-5-4-6-16-10-20(34(27(36)22(15)16)19-7-2-3-8-19)13-33-26-23(25(29)30-14-31-26)24(32-33)17-9-18(28)12-21(35)11-17/h4-6,9-12,14,19,35H,2-3,7-8,13H2,1H3,(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]-2-cyclopentyl-8-methylisoquinolin-1-one?

3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopentyl-8-methylisoquinolin-1-one has a molecular weight of 484.54 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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]-2-cyclopentyl-8-methylisoquinolin-1-one is sourced from PubChem (CID 58008597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).