3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

C29H25FN6O2 — CID 137128120

About 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 137128120) has the molecular formula C29H25FN6O2 and a molecular weight of 508.56 g/mol. Its IUPAC name is 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
• PubChem CID: 137128120
• Molecular Formula: C29H25FN6O2
• Molecular Weight: 508.56 g/mol
• Exact Mass: 508.20
• IUPAC Name: 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
• SMILES: Cc1ccccc1-n1c(Cn2nc(-c3ccc(F)c(O)c3)c3c2NCN=C3N)cc2cccc(C)c2c1=O
• InChI: InChI=1S/C29H25FN6O2/c1-16-6-3-4-9-22(16)36-20(12-18-8-5-7-17(2)24(18)29(36)38)14-35-28-25(27(31)32-15-33-28)26(34-35)19-10-11-21(30)23(37)13-19/h3-13,33,37H,14-15H2,1-2H3,(H2,31,32)
• InChIKey: NMELQUFJQUIJGL-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 110.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.56
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

The IUPAC name of 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (CID 137128120) is 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

What is the SMILES notation for 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

The canonical SMILES for 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is Cc1ccccc1-n1c(Cn2nc(-c3ccc(F)c(O)c3)c3c2NCN=C3N)cc2cccc(C)c2c1=O.

What is the InChIKey of 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

The InChIKey is NMELQUFJQUIJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O2/c1-16-6-3-4-9-22(16)36-20(12-18-8-5-7-17(2)24(18)29(36)38)14-35-28-25(27(31)32-15-33-28)26(34-35)19-10-11-21(30)23(37)13-19/h3-13,33,37H,14-15H2,1-2H3,(H2,31,32).

What are the key properties of 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 508.56 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 137128120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).