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

C31H25N7O2S — CID 118003844

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

2-amino-N-[(1S)-1-[8-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118003844) has the molecular formula C31H25N7O2S and a molecular weight of 559.66 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[8-[2-(2,4-dimethyl-1,3-thiazol-5-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-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118003844
• Molecular Formula: C31H25N7O2S
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.18
• IUPAC Name: 2-amino-N-[(1S)-1-[8-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nc(C)c(C#Cc2cccc3cc([C@H](C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)s1
• InChI: InChI=1S/C31H25N7O2S/c1-18(35-30(39)27-28(32)36-37-16-8-15-33-29(27)37)24-17-22-10-7-9-21(13-14-25-19(2)34-20(3)41-25)26(22)31(40)38(24)23-11-5-4-6-12-23/h4-12,15-18H,1-3H3,(H2,32,36)(H,35,39)/t18-/m0/s1
• InChIKey: LITCCUFQOSCQGZ-SFHVURJKSA-N
• XLogP: 4.58
• TPSA: 120.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	4.58
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-(2,4-dimethyl-1,3-thiazol-5-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-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118003844) is 2-amino-N-[(1S)-1-[8-[2-(2,4-dimethyl-1,3-thiazol-5-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-(2,4-dimethyl-1,3-thiazol-5-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-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nc(C)c(C#Cc2cccc3cc([C@H](C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)s1.

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

The InChIKey is LITCCUFQOSCQGZ-SFHVURJKSA-N. The full InChI is InChI=1S/C31H25N7O2S/c1-18(35-30(39)27-28(32)36-37-16-8-15-33-29(27)37)24-17-22-10-7-9-21(13-14-25-19(2)34-20(3)41-25)26(22)31(40)38(24)23-11-5-4-6-12-23/h4-12,15-18H,1-3H3,(H2,32,36)(H,35,39)/t18-/m0/s1.

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

2-amino-N-[(1S)-1-[8-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 559.66 g/mol, XLogP of 4.58, 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-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118003844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).