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

C30H22N6O2S — CID 118031742

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

2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-4-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118031742) has the molecular formula C30H22N6O2S and a molecular weight of 530.61 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-4-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-4-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118031742
• Molecular Formula: C30H22N6O2S
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.15
• IUPAC Name: 2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-4-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(C#Cc3cscn3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C30H22N6O2S/c1-19(33-29(37)26-20(2)34-35-15-7-14-31-28(26)35)25-16-22-9-6-8-21(12-13-23-17-39-18-32-23)27(22)30(38)36(25)24-10-4-3-5-11-24/h3-11,14-19H,1-2H3,(H,33,37)/t19-/m0/s1
• InChIKey: RLAOFMBSYJSZFU-IBGZPJMESA-N
• XLogP: 4.69
• TPSA: 94.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
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-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-4-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-4-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118031742) is 2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-4-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-4-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(C#Cc3cscn3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is RLAOFMBSYJSZFU-IBGZPJMESA-N. The full InChI is InChI=1S/C30H22N6O2S/c1-19(33-29(37)26-20(2)34-35-15-7-14-31-28(26)35)25-16-22-9-6-8-21(12-13-23-17-39-18-32-23)27(22)30(38)36(25)24-10-4-3-5-11-24/h3-11,14-19H,1-2H3,(H,33,37)/t19-/m0/s1.

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

2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-4-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 530.61 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-4-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118031742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).