2-methyl-N-[(1R)-1-[8-[2-(1-methylindol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C36H28N6O2 — CID 118032496

About 2-methyl-N-[(1R)-1-[8-[2-(1-methylindol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-methyl-N-[(1R)-1-[8-[2-(1-methylindol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118032496) has the molecular formula C36H28N6O2 and a molecular weight of 576.66 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-[8-[2-(1-methylindol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(1R)-1-[8-[2-(1-methylindol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118032496
• Molecular Formula: C36H28N6O2
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.23
• IUPAC Name: 2-methyl-N-[(1R)-1-[8-[2-(1-methylindol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn2cccnc2c1C(=O)N[C@H](C)c1cc2cccc(C#Cc3cn(C)c4ccccc34)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C36H28N6O2/c1-23(38-35(43)32-24(2)39-41-20-10-19-37-34(32)41)31-21-26-12-9-11-25(33(26)36(44)42(31)28-13-5-4-6-14-28)17-18-27-22-40(3)30-16-8-7-15-29(27)30/h4-16,19-23H,1-3H3,(H,38,43)/t23-/m1/s1
• InChIKey: AQQKTFYOIBTXEG-HSZRJFAPSA-N
• XLogP: 5.72
• TPSA: 86.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methyl-N-[(1R)-1-[8-[2-(1-methylindol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118032496) is 2-methyl-N-[(1R)-1-[8-[2-(1-methylindol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-methyl-N-[(1R)-1-[8-[2-(1-methylindol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)N[C@H](C)c1cc2cccc(C#Cc3cn(C)c4ccccc34)c2c(=O)n1-c1ccccc1.

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

The InChIKey is AQQKTFYOIBTXEG-HSZRJFAPSA-N. The full InChI is InChI=1S/C36H28N6O2/c1-23(38-35(43)32-24(2)39-41-20-10-19-37-34(32)41)31-21-26-12-9-11-25(33(26)36(44)42(31)28-13-5-4-6-14-28)17-18-27-22-40(3)30-16-8-7-15-29(27)30/h4-16,19-23H,1-3H3,(H,38,43)/t23-/m1/s1.

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

2-methyl-N-[(1R)-1-[8-[2-(1-methylindol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 576.66 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(1R)-1-[8-[2-(1-methylindol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118032496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).