3-[[4-amino-3-(3-methylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one;hydrate

C30H32N6O2 — CID 161232880

About 3-[[4-amino-3-(3-methylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one;hydrate

3-[[4-amino-3-(3-methylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one;hydrate (PubChem CID 161232880) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-methylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one;hydrate.

Molecular Properties

• Compound Name: 3-[[4-amino-3-(3-methylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one;hydrate
• PubChem CID: 161232880
• Molecular Formula: C30H32N6O2
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.26
• IUPAC Name: 3-[[4-amino-3-(3-methylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one;hydrate
• SMILES: Cc1cccc2cc(Cn3nc(C#CC(C)C)c4c(N)ncnc43)n(-c3ccccc3C(C)C)c(=O)c12.O
• InChI: InChI=1S/C30H30N6O.H2O/c1-18(2)13-14-24-27-28(31)32-17-33-29(27)35(34-24)16-22-15-21-10-8-9-20(5)26(21)30(37)36(22)25-12-7-6-11-23(25)19(3)4;/h6-12,15,17-19H,16H2,1-5H3,(H2,31,32,33);1H2
• InChIKey: KURNJBLACLMXGI-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 123.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[4-amino-3-(3-methylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one;hydrate (CID 161232880) is 3-[[4-amino-3-(3-methylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one;hydrate.

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

The canonical SMILES for 3-[[4-amino-3-(3-methylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one;hydrate is Cc1cccc2cc(Cn3nc(C#CC(C)C)c4c(N)ncnc43)n(-c3ccccc3C(C)C)c(=O)c12.O.

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

The InChIKey is KURNJBLACLMXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O.H2O/c1-18(2)13-14-24-27-28(31)32-17-33-29(27)35(34-24)16-22-15-21-10-8-9-20(5)26(21)30(37)36(22)25-12-7-6-11-23(25)19(3)4;/h6-12,15,17-19H,16H2,1-5H3,(H2,31,32,33);1H2.

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

3-[[4-amino-3-(3-methylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one;hydrate has a molecular weight of 508.63 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-3-(3-methylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one;hydrate is sourced from PubChem (CID 161232880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).