N-(3-ethylphenyl)-2-(2-fluoro-4-pyridinyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C28H26FN5O — CID 59407210

About N-(3-ethylphenyl)-2-(2-fluoro-4-pyridinyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

N-(3-ethylphenyl)-2-(2-fluoro-4-pyridinyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 59407210) has the molecular formula C28H26FN5O and a molecular weight of 467.55 g/mol. Its IUPAC name is N-(3-ethylphenyl)-2-(2-fluoro-4-pyridinyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(3-ethylphenyl)-2-(2-fluoro-4-pyridinyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
• PubChem CID: 59407210
• Molecular Formula: C28H26FN5O
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.21
• IUPAC Name: N-(3-ethylphenyl)-2-(2-fluoro-4-pyridinyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
• SMILES: CCc1cccc(NC(=O)N2CCc3nc(-c4ccnc(F)c4)nc(-c4ccccc4C)c3C2)c1
• InChI: InChI=1S/C28H26FN5O/c1-3-19-8-6-9-21(15-19)31-28(35)34-14-12-24-23(17-34)26(22-10-5-4-7-18(22)2)33-27(32-24)20-11-13-30-25(29)16-20/h4-11,13,15-16H,3,12,14,17H2,1-2H3,(H,31,35)
• InChIKey: HUSCDVCKTYMSIB-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-2-(2-fluoro-4-pyridinyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-(3-ethylphenyl)-2-(2-fluoro-4-pyridinyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 59407210) is N-(3-ethylphenyl)-2-(2-fluoro-4-pyridinyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-(3-ethylphenyl)-2-(2-fluoro-4-pyridinyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-(3-ethylphenyl)-2-(2-fluoro-4-pyridinyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is CCc1cccc(NC(=O)N2CCc3nc(-c4ccnc(F)c4)nc(-c4ccccc4C)c3C2)c1.

What is the InChIKey of N-(3-ethylphenyl)-2-(2-fluoro-4-pyridinyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?

The InChIKey is HUSCDVCKTYMSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O/c1-3-19-8-6-9-21(15-19)31-28(35)34-14-12-24-23(17-34)26(22-10-5-4-7-18(22)2)33-27(32-24)20-11-13-30-25(29)16-20/h4-11,13,15-16H,3,12,14,17H2,1-2H3,(H,31,35).

What are the key properties of N-(3-ethylphenyl)-2-(2-fluoro-4-pyridinyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?

N-(3-ethylphenyl)-2-(2-fluoro-4-pyridinyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 467.55 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethylphenyl)-2-(2-fluoro-4-pyridinyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59407210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).