2-methyl-N-[(1S)-1-[2-(3-methylphenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H27N7O2 — CID 118031786

About 2-methyl-N-[(1S)-1-[2-(3-methylphenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-methyl-N-[(1S)-1-[2-(3-methylphenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118031786) has the molecular formula C32H27N7O2 and a molecular weight of 541.62 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-1-[2-(3-methylphenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(1S)-1-[2-(3-methylphenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118031786
• Molecular Formula: C32H27N7O2
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.22
• IUPAC Name: 2-methyl-N-[(1S)-1-[2-(3-methylphenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1cccc(-n2c([C@H](C)NC(=O)c3c(C)nn4cccnc34)cc3cccc(C#Cc4cnn(C)c4)c3c2=O)c1
• InChI: InChI=1S/C32H27N7O2/c1-20-8-5-11-26(16-20)39-27(21(2)35-31(40)28-22(3)36-38-15-7-14-33-30(28)38)17-25-10-6-9-24(29(25)32(39)41)13-12-23-18-34-37(4)19-23/h5-11,14-19,21H,1-4H3,(H,35,40)/t21-/m0/s1
• InChIKey: NAZVHSHFKYFNFQ-NRFANRHFSA-N
• XLogP: 4.27
• TPSA: 99.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	4.27
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-[2-(3-methylphenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-methyl-N-[(1S)-1-[2-(3-methylphenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118031786) is 2-methyl-N-[(1S)-1-[2-(3-methylphenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-methyl-N-[(1S)-1-[2-(3-methylphenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cccc(-n2c([C@H](C)NC(=O)c3c(C)nn4cccnc34)cc3cccc(C#Cc4cnn(C)c4)c3c2=O)c1.

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

The InChIKey is NAZVHSHFKYFNFQ-NRFANRHFSA-N. The full InChI is InChI=1S/C32H27N7O2/c1-20-8-5-11-26(16-20)39-27(21(2)35-31(40)28-22(3)36-38-15-7-14-33-30(28)38)17-25-10-6-9-24(29(25)32(39)41)13-12-23-18-34-37(4)19-23/h5-11,14-19,21H,1-4H3,(H,35,40)/t21-/m0/s1.

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

2-methyl-N-[(1S)-1-[2-(3-methylphenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 541.62 g/mol, XLogP of 4.27, 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-[2-(3-methylphenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118031786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).