2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;1,6-naphthyridine-8-carboxamide

C31H25N7O2 — CID 144824937

About 2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;1,6-naphthyridine-8-carboxamide

2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;1,6-naphthyridine-8-carboxamide (PubChem CID 144824937) has the molecular formula C31H25N7O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;1,6-naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;1,6-naphthyridine-8-carboxamide
• PubChem CID: 144824937
• Molecular Formula: C31H25N7O2
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.21
• IUPAC Name: 2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;1,6-naphthyridine-8-carboxamide
• SMILES: CCc1nc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1.NC(=O)c1cncc2cccnc12
• InChI: InChI=1S/C22H18N4O.C9H7N3O/c1-3-20-24-19-11-7-8-17(13-12-16-14-23-25(2)15-16)21(19)22(27)26(20)18-9-5-4-6-10-18;10-9(13)7-5-11-4-6-2-1-3-12-8(6)7/h4-11,14-15H,3H2,1-2H3;1-5H,(H2,10,13)
• InChIKey: ULFJKNAEXMRSGW-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 121.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	3.81
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-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;1,6-naphthyridine-8-carboxamide?

The IUPAC name of 2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;1,6-naphthyridine-8-carboxamide (CID 144824937) is 2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;1,6-naphthyridine-8-carboxamide.

What is the SMILES notation for 2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;1,6-naphthyridine-8-carboxamide?

The canonical SMILES for 2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;1,6-naphthyridine-8-carboxamide is CCc1nc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1.NC(=O)c1cncc2cccnc12.

What is the InChIKey of 2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;1,6-naphthyridine-8-carboxamide?

The InChIKey is ULFJKNAEXMRSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O.C9H7N3O/c1-3-20-24-19-11-7-8-17(13-12-16-14-23-25(2)15-16)21(19)22(27)26(20)18-9-5-4-6-10-18;10-9(13)7-5-11-4-6-2-1-3-12-8(6)7/h4-11,14-15H,3H2,1-2H3;1-5H,(H2,10,13).

What are the key properties of 2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;1,6-naphthyridine-8-carboxamide?

2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;1,6-naphthyridine-8-carboxamide has a molecular weight of 527.59 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;1,6-naphthyridine-8-carboxamide is sourced from PubChem (CID 144824937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).