8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-oxopentyl]amino]pyrido[2,3-d]pyrimidin-7-one

C32H27F3N4O2 — CID 58154504

About 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-oxopentyl]amino]pyrido[2,3-d]pyrimidin-7-one

8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-oxopentyl]amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 58154504) has the molecular formula C32H27F3N4O2 and a molecular weight of 556.59 g/mol. Its IUPAC name is 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-oxopentyl]amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-oxopentyl]amino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 58154504
• Molecular Formula: C32H27F3N4O2
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.21
• IUPAC Name: 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-oxopentyl]amino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1cccc(CC(=O)CCCNc2nc(-c3ccc(F)cc3C)c3ccc(=O)n(-c4c(F)cccc4F)c3n2)c1
• InChI: InChI=1S/C32H27F3N4O2/c1-19-6-3-7-21(16-19)18-23(40)8-5-15-36-32-37-29(24-12-11-22(33)17-20(24)2)25-13-14-28(41)39(31(25)38-32)30-26(34)9-4-10-27(30)35/h3-4,6-7,9-14,16-17H,5,8,15,18H2,1-2H3,(H,36,37,38)
• InChIKey: RCAOWBVTRAHBNA-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-oxopentyl]amino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-oxopentyl]amino]pyrido[2,3-d]pyrimidin-7-one (CID 58154504) is 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-oxopentyl]amino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-oxopentyl]amino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-oxopentyl]amino]pyrido[2,3-d]pyrimidin-7-one is Cc1cccc(CC(=O)CCCNc2nc(-c3ccc(F)cc3C)c3ccc(=O)n(-c4c(F)cccc4F)c3n2)c1.

What is the InChIKey of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-oxopentyl]amino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is RCAOWBVTRAHBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N4O2/c1-19-6-3-7-21(16-19)18-23(40)8-5-15-36-32-37-29(24-12-11-22(33)17-20(24)2)25-13-14-28(41)39(31(25)38-32)30-26(34)9-4-10-27(30)35/h3-4,6-7,9-14,16-17H,5,8,15,18H2,1-2H3,(H,36,37,38).

What are the key properties of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-oxopentyl]amino]pyrido[2,3-d]pyrimidin-7-one?

8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-oxopentyl]amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 556.59 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-oxopentyl]amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 58154504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).