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

C28H26N8O — CID 135979092

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

3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one (PubChem CID 135979092) has the molecular formula C28H26N8O and a molecular weight of 490.57 g/mol. Its IUPAC name is 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one
• PubChem CID: 135979092
• Molecular Formula: C28H26N8O
• Molecular Weight: 490.57 g/mol
• Exact Mass: 490.22
• IUPAC Name: 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one
• SMILES: Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(-c3ccccc3C(C)C)c(=O)c12
• InChI: InChI=1S/C28H26N8O/c1-16(2)21-9-4-5-10-22(21)36-20(11-18-8-6-7-17(3)23(18)28(36)37)14-35-27-24(26(29)30-15-31-27)25(34-35)19-12-32-33-13-19/h4-13,15-16H,14H2,1-3H3,(H,32,33)(H2,29,30,31)
• InChIKey: ZHCWBCQEFXSCLA-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 120.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.57
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one?

The IUPAC name of 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one (CID 135979092) is 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one.

What is the SMILES notation for 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one?

The canonical SMILES for 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one is Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(-c3ccccc3C(C)C)c(=O)c12.

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

The InChIKey is ZHCWBCQEFXSCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O/c1-16(2)21-9-4-5-10-22(21)36-20(11-18-8-6-7-17(3)23(18)28(36)37)14-35-27-24(26(29)30-15-31-27)25(34-35)19-12-32-33-13-19/h4-13,15-16H,14H2,1-3H3,(H,32,33)(H2,29,30,31).

What are the key properties of 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one?

3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one has a molecular weight of 490.57 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one is sourced from PubChem (CID 135979092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).