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

C28H28N8O — CID 137128119

About 3-[[4-amino-3-(2,3-dihydro-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-(2,3-dihydro-1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one (PubChem CID 137128119) has the molecular formula C28H28N8O and a molecular weight of 492.59 g/mol. Its IUPAC name is 3-[[4-amino-3-(2,3-dihydro-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-(2,3-dihydro-1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one
• PubChem CID: 137128119
• Molecular Formula: C28H28N8O
• Molecular Weight: 492.59 g/mol
• Exact Mass: 492.24
• IUPAC Name: 3-[[4-amino-3-(2,3-dihydro-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(C4=CNNC4)c4c(N)ncnc43)n(-c3ccccc3C(C)C)c(=O)c12
• InChI: InChI=1S/C28H28N8O/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/h4-12,15-16,32-33H,13-14H2,1-3H3,(H2,29,30,31)
• InChIKey: AJVUOBUZVHEIPX-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 115.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.59
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(2,3-dihydro-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-(2,3-dihydro-1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one (CID 137128119) is 3-[[4-amino-3-(2,3-dihydro-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-(2,3-dihydro-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-(2,3-dihydro-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(C4=CNNC4)c4c(N)ncnc43)n(-c3ccccc3C(C)C)c(=O)c12.

What is the InChIKey of 3-[[4-amino-3-(2,3-dihydro-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 AJVUOBUZVHEIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O/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/h4-12,15-16,32-33H,13-14H2,1-3H3,(H2,29,30,31).

What are the key properties of 3-[[4-amino-3-(2,3-dihydro-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-(2,3-dihydro-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 492.59 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-3-(2,3-dihydro-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 137128119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).