3-[[4-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one

C27H23FN8O2 — CID 58009005

About 3-[[4-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one

3-[[4-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one (PubChem CID 58009005) has the molecular formula C27H23FN8O2 and a molecular weight of 510.53 g/mol. Its IUPAC name is 3-[[4-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[4-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
• PubChem CID: 58009005
• Molecular Formula: C27H23FN8O2
• Molecular Weight: 510.53 g/mol
• Exact Mass: 510.19
• IUPAC Name: 3-[[4-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
• SMILES: Cc1cccc2cc(Cn3nc(-c4cnn(CCO)c4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12
• InChI: InChI=1S/C27H23FN8O2/c1-16-5-4-6-17-11-19(36(27(38)22(16)17)21-8-3-2-7-20(21)28)14-35-26-23(25(29)30-15-31-26)24(33-35)18-12-32-34(13-18)9-10-37/h2-8,11-13,15,37H,9-10,14H2,1H3,(H2,29,30,31)
• InChIKey: PFRLTIZDNKOVEF-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 129.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.53
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?

The IUPAC name of 3-[[4-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one (CID 58009005) is 3-[[4-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one.

What is the SMILES notation for 3-[[4-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?

The canonical SMILES for 3-[[4-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one is Cc1cccc2cc(Cn3nc(-c4cnn(CCO)c4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12.

What is the InChIKey of 3-[[4-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?

The InChIKey is PFRLTIZDNKOVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN8O2/c1-16-5-4-6-17-11-19(36(27(38)22(16)17)21-8-3-2-7-20(21)28)14-35-26-23(25(29)30-15-31-26)24(33-35)18-12-32-34(13-18)9-10-37/h2-8,11-13,15,37H,9-10,14H2,1H3,(H2,29,30,31).

What are the key properties of 3-[[4-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?

3-[[4-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one has a molecular weight of 510.53 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one is sourced from PubChem (CID 58009005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).