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

C30H25N7O2S — CID 144824584

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

2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one (PubChem CID 144824584) has the molecular formula C30H25N7O2S and a molecular weight of 547.64 g/mol. Its IUPAC name is 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one
• PubChem CID: 144824584
• Molecular Formula: C30H25N7O2S
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.18
• IUPAC Name: 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one
• SMILES: CCc1cc2cccc(C#Cc3ncsc3C)c2c(=O)n1-c1ccccc1.NC(=O)c1c(N)nn2cccnc12
• InChI: InChI=1S/C23H18N2OS.C7H7N5O/c1-3-19-14-18-9-7-8-17(12-13-21-16(2)27-15-24-21)22(18)23(26)25(19)20-10-5-4-6-11-20;8-5-4(6(9)13)7-10-2-1-3-12(7)11-5/h4-11,14-15H,3H2,1-2H3;1-3H,(H2,8,11)(H2,9,13)
• InChIKey: JSMPNDWZZZJKGA-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 134.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	4.13
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;3-ethyl-8-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one?

The IUPAC name of 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one (CID 144824584) is 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one.

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

The canonical SMILES for 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one is CCc1cc2cccc(C#Cc3ncsc3C)c2c(=O)n1-c1ccccc1.NC(=O)c1c(N)nn2cccnc12.

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

The InChIKey is JSMPNDWZZZJKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2OS.C7H7N5O/c1-3-19-14-18-9-7-8-17(12-13-21-16(2)27-15-24-21)22(18)23(26)25(19)20-10-5-4-6-11-20;8-5-4(6(9)13)7-10-2-1-3-12(7)11-5/h4-11,14-15H,3H2,1-2H3;1-3H,(H2,8,11)(H2,9,13).

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

2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one has a molecular weight of 547.64 g/mol, XLogP of 4.13, 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;3-ethyl-8-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 144824584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).