2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;8-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one

C31H28N8O2 — CID 144824587

About 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;8-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one

2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;8-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one (PubChem CID 144824587) has the molecular formula C31H28N8O2 and a molecular weight of 544.62 g/mol. Its IUPAC name is 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;8-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;8-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one
• PubChem CID: 144824587
• Molecular Formula: C31H28N8O2
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.23
• IUPAC Name: 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;8-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one
• SMILES: CCc1cc2cccc(C#Cc3cnc(C)n3C)c2c(=O)n1-c1ccccc1.NC(=O)c1c(N)nn2cccnc12
• InChI: InChI=1S/C24H21N3O.C7H7N5O/c1-4-20-15-19-10-8-9-18(13-14-22-16-25-17(2)26(22)3)23(19)24(28)27(20)21-11-6-5-7-12-21;8-5-4(6(9)13)7-10-2-1-3-12(7)11-5/h5-12,15-16H,4H2,1-3H3;1-3H,(H2,8,11)(H2,9,13)
• InChIKey: XTNNWXFBQZZIJY-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 139.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;8-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one?

The IUPAC name of 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;8-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one (CID 144824587) is 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;8-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one.

What is the SMILES notation for 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;8-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one?

The canonical SMILES for 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;8-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one is CCc1cc2cccc(C#Cc3cnc(C)n3C)c2c(=O)n1-c1ccccc1.NC(=O)c1c(N)nn2cccnc12.

What is the InChIKey of 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;8-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one?

The InChIKey is XTNNWXFBQZZIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O.C7H7N5O/c1-4-20-15-19-10-8-9-18(13-14-22-16-25-17(2)26(22)3)23(19)24(28)27(20)21-11-6-5-7-12-21;8-5-4(6(9)13)7-10-2-1-3-12(7)11-5/h5-12,15-16H,4H2,1-3H3;1-3H,(H2,8,11)(H2,9,13).

What are the key properties of 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;8-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one?

2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;8-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one has a molecular weight of 544.62 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;8-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one is sourced from PubChem (CID 144824587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).