2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H21N7O3 — CID 118031902

About 2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118031902) has the molecular formula C29H21N7O3 and a molecular weight of 515.53 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118031902
• Molecular Formula: C29H21N7O3
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.17
• IUPAC Name: 2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1nc2cccc(C#Cc3cocn3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C29H21N7O3/c1-18-24(27-30-14-7-15-35(27)34-18)28(37)32-19(2)26-33-23-11-6-8-20(12-13-21-16-39-17-31-21)25(23)29(38)36(26)22-9-4-3-5-10-22/h3-11,14-17,19H,1-2H3,(H,32,37)/t19-/m0/s1
• InChIKey: WKFZLMVCWAARHL-IBGZPJMESA-N
• XLogP: 3.62
• TPSA: 120.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	3.62
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 2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118031902) is 2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1nc2cccc(C#Cc3cocn3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is WKFZLMVCWAARHL-IBGZPJMESA-N. The full InChI is InChI=1S/C29H21N7O3/c1-18-24(27-30-14-7-15-35(27)34-18)28(37)32-19(2)26-33-23-11-6-8-20(12-13-21-16-39-17-31-21)25(23)29(38)36(26)22-9-4-3-5-10-22/h3-11,14-17,19H,1-2H3,(H,32,37)/t19-/m0/s1.

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

2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 515.53 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118031902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).