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

C30H23N7O2S — CID 118003569

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

2-amino-N-[(1S)-1-[8-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118003569) has the molecular formula C30H23N7O2S and a molecular weight of 545.63 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[8-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-[8-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118003569
• Molecular Formula: C30H23N7O2S
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.16
• IUPAC Name: 2-amino-N-[(1S)-1-[8-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nc(C#Cc2cccc3cc([C@H](C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)cs1
• InChI: InChI=1S/C30H23N7O2S/c1-18(33-29(38)26-27(31)35-36-15-7-14-32-28(26)36)24-16-21-9-6-8-20(12-13-22-17-40-19(2)34-22)25(21)30(39)37(24)23-10-4-3-5-11-23/h3-11,14-18H,1-2H3,(H2,31,35)(H,33,38)/t18-/m0/s1
• InChIKey: BJJWGRVQTDMCDB-SFHVURJKSA-N
• XLogP: 4.27
• TPSA: 120.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	4.27
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-amino-N-[(1S)-1-[8-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S)-1-[8-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118003569) is 2-amino-N-[(1S)-1-[8-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[(1S)-1-[8-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nc(C#Cc2cccc3cc([C@H](C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)cs1.

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

The InChIKey is BJJWGRVQTDMCDB-SFHVURJKSA-N. The full InChI is InChI=1S/C30H23N7O2S/c1-18(33-29(38)26-27(31)35-36-15-7-14-32-28(26)36)24-16-21-9-6-8-20(12-13-22-17-40-19(2)34-22)25(21)30(39)37(24)23-10-4-3-5-11-23/h3-11,14-18H,1-2H3,(H2,31,35)(H,33,38)/t18-/m0/s1.

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

2-amino-N-[(1S)-1-[8-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 545.63 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-[8-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118003569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).