N-[(1R)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H26N8O2 — CID 118032406

About N-[(1R)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1R)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118032406) has the molecular formula C31H26N8O2 and a molecular weight of 542.60 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118032406
• Molecular Formula: C31H26N8O2
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.22
• IUPAC Name: N-[(1R)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn(C)cc1C#Cc1cccc2nc([C@@H](C)NC(=O)c3c(C)nn4cccnc34)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C31H26N8O2/c1-19-23(18-37(4)35-19)15-14-22-10-8-13-25-27(22)31(41)39(24-11-6-5-7-12-24)28(34-25)21(3)33-30(40)26-20(2)36-38-17-9-16-32-29(26)38/h5-13,16-18,21H,1-4H3,(H,33,40)/t21-/m1/s1
• InChIKey: PXKNWESTFUREGF-OAQYLSRUSA-N
• XLogP: 3.67
• TPSA: 112.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
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 N-[(1R)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[(1R)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118032406) is N-[(1R)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[(1R)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[(1R)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn(C)cc1C#Cc1cccc2nc([C@@H](C)NC(=O)c3c(C)nn4cccnc34)n(-c3ccccc3)c(=O)c12.

What is the InChIKey of N-[(1R)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is PXKNWESTFUREGF-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H26N8O2/c1-19-23(18-37(4)35-19)15-14-22-10-8-13-25-27(22)31(41)39(24-11-6-5-7-12-24)28(34-25)21(3)33-30(40)26-20(2)36-38-17-9-16-32-29(26)38/h5-13,16-18,21H,1-4H3,(H,33,40)/t21-/m1/s1.

What are the key properties of N-[(1R)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[(1R)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 542.60 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118032406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).