2-amino-N-[1-[1-oxo-8-[2-(2-oxopiperidin-4-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H27N7O3 — CID 166637158

About 2-amino-N-[1-[1-oxo-8-[2-(2-oxopiperidin-4-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[1-oxo-8-[2-(2-oxopiperidin-4-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 166637158) has the molecular formula C31H27N7O3 and a molecular weight of 545.60 g/mol. Its IUPAC name is 2-amino-N-[1-[1-oxo-8-[2-(2-oxopiperidin-4-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[1-oxo-8-[2-(2-oxopiperidin-4-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 166637158
• Molecular Formula: C31H27N7O3
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.22
• IUPAC Name: 2-amino-N-[1-[1-oxo-8-[2-(2-oxopiperidin-4-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#CC3CCNC(=O)C3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H27N7O3/c1-19(35-30(40)27-28(32)36-37-16-6-14-34-29(27)37)24-18-22-8-5-7-21(12-11-20-13-15-33-25(39)17-20)26(22)31(41)38(24)23-9-3-2-4-10-23/h2-10,14,16,18-20H,13,15,17H2,1H3,(H2,32,36)(H,33,39)(H,35,40)
• InChIKey: ORLRLQUXBNGSOU-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 136.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[1-oxo-8-[2-(2-oxopiperidin-4-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[1-oxo-8-[2-(2-oxopiperidin-4-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 166637158) is 2-amino-N-[1-[1-oxo-8-[2-(2-oxopiperidin-4-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[1-oxo-8-[2-(2-oxopiperidin-4-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[1-oxo-8-[2-(2-oxopiperidin-4-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#CC3CCNC(=O)C3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[1-[1-oxo-8-[2-(2-oxopiperidin-4-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is ORLRLQUXBNGSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N7O3/c1-19(35-30(40)27-28(32)36-37-16-6-14-34-29(27)37)24-18-22-8-5-7-21(12-11-20-13-15-33-25(39)17-20)26(22)31(41)38(24)23-9-3-2-4-10-23/h2-10,14,16,18-20H,13,15,17H2,1H3,(H2,32,36)(H,33,39)(H,35,40).

What are the key properties of 2-amino-N-[1-[1-oxo-8-[2-(2-oxopiperidin-4-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[1-[1-oxo-8-[2-(2-oxopiperidin-4-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 545.60 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[1-oxo-8-[2-(2-oxopiperidin-4-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 166637158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).