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

C28H26N8O2 — CID 58008865

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

3-[[4-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 58008865) has the molecular formula C28H26N8O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is 3-[[4-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[4-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
• PubChem CID: 58008865
• Molecular Formula: C28H26N8O2
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.22
• IUPAC Name: 3-[[4-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
• SMILES: Cc1ccccc1-n1c(Cn2nc(-c3cnn(CCO)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
• InChI: InChI=1S/C28H26N8O2/c1-17-6-3-4-9-22(17)36-21(12-19-8-5-7-18(2)23(19)28(36)38)15-35-27-24(26(29)30-16-31-27)25(33-35)20-13-32-34(14-20)10-11-37/h3-9,12-14,16,37H,10-11,15H2,1-2H3,(H2,29,30,31)
• InChIKey: ISKFTPLVPSNABN-UHFFFAOYSA-N
• XLogP: 3.23
• 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	506.57
LogP ≤ 5	3.23
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]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

The IUPAC name of 3-[[4-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (CID 58008865) is 3-[[4-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-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]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

The canonical SMILES for 3-[[4-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is Cc1ccccc1-n1c(Cn2nc(-c3cnn(CCO)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.

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

The InChIKey is ISKFTPLVPSNABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O2/c1-17-6-3-4-9-22(17)36-21(12-19-8-5-7-18(2)23(19)28(36)38)15-35-27-24(26(29)30-16-31-27)25(33-35)20-13-32-34(14-20)10-11-37/h3-9,12-14,16,37H,10-11,15H2,1-2H3,(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]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

3-[[4-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 506.57 g/mol, XLogP of 3.23, 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]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 58008865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).