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

C29H26N6O3 — CID 118032401

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

N-[(1R)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118032401) has the molecular formula C29H26N6O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is N-[(1R)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118032401
• Molecular Formula: C29H26N6O3
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.21
• IUPAC Name: N-[(1R)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn2cccnc2c1C(=O)N[C@H](C)c1nc2cccc(C#CC(C)(C)O)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C29H26N6O3/c1-18-23(26-30-16-9-17-34(26)33-18)27(36)31-19(2)25-32-22-13-8-10-20(14-15-29(3,4)38)24(22)28(37)35(25)21-11-6-5-7-12-21/h5-13,16-17,19,38H,1-4H3,(H,31,36)/t19-/m1/s1
• InChIKey: WKWYEVOLKXDFPZ-LJQANCHMSA-N
• XLogP: 3.35
• TPSA: 114.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
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 N-[(1R)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[(1R)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118032401) is N-[(1R)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)-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-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[(1R)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)N[C@H](C)c1nc2cccc(C#CC(C)(C)O)c2c(=O)n1-c1ccccc1.

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

The InChIKey is WKWYEVOLKXDFPZ-LJQANCHMSA-N. The full InChI is InChI=1S/C29H26N6O3/c1-18-23(26-30-16-9-17-34(26)33-18)27(36)31-19(2)25-32-22-13-8-10-20(14-15-29(3,4)38)24(22)28(37)35(25)21-11-6-5-7-12-21/h5-13,16-17,19,38H,1-4H3,(H,31,36)/t19-/m1/s1.

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

N-[(1R)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 506.57 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118032401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).