8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one

C27H24F3N5O2 — CID 44536120

About 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one

8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 44536120) has the molecular formula C27H24F3N5O2 and a molecular weight of 507.52 g/mol. Its IUPAC name is 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 44536120
• Molecular Formula: C27H24F3N5O2
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.19
• IUPAC Name: 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1cc(F)ccc1-c1nc(NCCCN2CCCC2=O)nc2c1ccc(=O)n2-c1c(F)cccc1F
• InChI: InChI=1S/C27H24F3N5O2/c1-16-15-17(28)8-9-18(16)24-19-10-11-23(37)35(25-20(29)5-2-6-21(25)30)26(19)33-27(32-24)31-12-4-14-34-13-3-7-22(34)36/h2,5-6,8-11,15H,3-4,7,12-14H2,1H3,(H,31,32,33)
• InChIKey: RKKJCYWCDKWOAY-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	4.60
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-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one (CID 44536120) is 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one is Cc1cc(F)ccc1-c1nc(NCCCN2CCCC2=O)nc2c1ccc(=O)n2-c1c(F)cccc1F.

What is the InChIKey of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is RKKJCYWCDKWOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O2/c1-16-15-17(28)8-9-18(16)24-19-10-11-23(37)35(25-20(29)5-2-6-21(25)30)26(19)33-27(32-24)31-12-4-14-34-13-3-7-22(34)36/h2,5-6,8-11,15H,3-4,7,12-14H2,1H3,(H,31,32,33).

What are the key properties of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one?

8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 507.52 g/mol, XLogP of 4.60, 7 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-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 44536120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).