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

C28H24N6O3 — CID 118032136

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

N-[1-[5-[(3R)-3-hydroxybut-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118032136) has the molecular formula C28H24N6O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is N-[1-[5-[(3R)-3-hydroxybut-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[5-[(3R)-3-hydroxybut-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118032136
• Molecular Formula: C28H24N6O3
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.19
• IUPAC Name: N-[1-[5-[(3R)-3-hydroxybut-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn2cccnc2c1C(=O)NC(C)c1nc2cccc(C#C[C@@H](C)O)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C28H24N6O3/c1-17(35)13-14-20-9-7-12-22-24(20)28(37)34(21-10-5-4-6-11-21)25(31-22)19(3)30-27(36)23-18(2)32-33-16-8-15-29-26(23)33/h4-12,15-17,19,35H,1-3H3,(H,30,36)/t17-,19?/m1/s1
• InChIKey: MDZWKTHHIAEKFW-DUSLRRAJSA-N
• XLogP: 2.96
• TPSA: 114.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	2.96
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-[1-[5-[(3R)-3-hydroxybut-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[1-[5-[(3R)-3-hydroxybut-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118032136) is N-[1-[5-[(3R)-3-hydroxybut-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

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

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

The InChIKey is MDZWKTHHIAEKFW-DUSLRRAJSA-N. The full InChI is InChI=1S/C28H24N6O3/c1-17(35)13-14-20-9-7-12-22-24(20)28(37)34(21-10-5-4-6-11-21)25(31-22)19(3)30-27(36)23-18(2)32-33-16-8-15-29-26(23)33/h4-12,15-17,19,35H,1-3H3,(H,30,36)/t17-,19?/m1/s1.

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

N-[1-[5-[(3R)-3-hydroxybut-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 492.54 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[(3R)-3-hydroxybut-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118032136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).