3-[[4-amino-3-(2,3-dihydro-1H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

C24H22N10O — CID 90050886

About 3-[[4-amino-3-(2,3-dihydro-1H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

3-[[4-amino-3-(2,3-dihydro-1H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 90050886) has the molecular formula C24H22N10O and a molecular weight of 466.51 g/mol. Its IUPAC name is 3-[[4-amino-3-(2,3-dihydro-1H-tetrazol-5-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-(2,3-dihydro-1H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
• PubChem CID: 90050886
• Molecular Formula: C24H22N10O
• Molecular Weight: 466.51 g/mol
• Exact Mass: 466.20
• IUPAC Name: 3-[[4-amino-3-(2,3-dihydro-1H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
• SMILES: Cc1ccccc1-n1c(Cn2nc(C3=NNNN3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
• InChI: InChI=1S/C24H22N10O/c1-13-6-3-4-9-17(13)34-16(10-15-8-5-7-14(2)18(15)24(34)35)11-33-23-19(21(25)26-12-27-23)20(30-33)22-28-31-32-29-22/h3-10,12,31-32H,11H2,1-2H3,(H,28,29)(H2,25,26,27)
• InChIKey: HAKHVYMRHMQXNQ-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 140.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.51
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(2,3-dihydro-1H-tetrazol-5-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-(2,3-dihydro-1H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (CID 90050886) is 3-[[4-amino-3-(2,3-dihydro-1H-tetrazol-5-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-(2,3-dihydro-1H-tetrazol-5-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-(2,3-dihydro-1H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is Cc1ccccc1-n1c(Cn2nc(C3=NNNN3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.

What is the InChIKey of 3-[[4-amino-3-(2,3-dihydro-1H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

The InChIKey is HAKHVYMRHMQXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N10O/c1-13-6-3-4-9-17(13)34-16(10-15-8-5-7-14(2)18(15)24(34)35)11-33-23-19(21(25)26-12-27-23)20(30-33)22-28-31-32-29-22/h3-10,12,31-32H,11H2,1-2H3,(H,28,29)(H2,25,26,27).

What are the key properties of 3-[[4-amino-3-(2,3-dihydro-1H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

3-[[4-amino-3-(2,3-dihydro-1H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 466.51 g/mol, XLogP of 1.65, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-3-(2,3-dihydro-1H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 90050886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).