8-[bis(4-fluorophenyl)methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C31H27F2N5O — CID 18375050

About 8-[bis(4-fluorophenyl)methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

8-[bis(4-fluorophenyl)methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 18375050) has the molecular formula C31H27F2N5O and a molecular weight of 523.59 g/mol. Its IUPAC name is 8-[bis(4-fluorophenyl)methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[bis(4-fluorophenyl)methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 18375050
• Molecular Formula: C31H27F2N5O
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.22
• IUPAC Name: 8-[bis(4-fluorophenyl)methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: O=c1ccc2cnc(Nc3ccc(N4CCCCC4)cc3)nc2n1C(c1ccc(F)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C31H27F2N5O/c32-24-9-4-21(5-10-24)29(22-6-11-25(33)12-7-22)38-28(39)17-8-23-20-34-31(36-30(23)38)35-26-13-15-27(16-14-26)37-18-2-1-3-19-37/h4-17,20,29H,1-3,18-19H2,(H,34,35,36)
• InChIKey: DASRMIKJLWLNIA-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[bis(4-fluorophenyl)methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[bis(4-fluorophenyl)methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 18375050) is 8-[bis(4-fluorophenyl)methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[bis(4-fluorophenyl)methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[bis(4-fluorophenyl)methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is O=c1ccc2cnc(Nc3ccc(N4CCCCC4)cc3)nc2n1C(c1ccc(F)cc1)c1ccc(F)cc1.

What is the InChIKey of 8-[bis(4-fluorophenyl)methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is DASRMIKJLWLNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N5O/c32-24-9-4-21(5-10-24)29(22-6-11-25(33)12-7-22)38-28(39)17-8-23-20-34-31(36-30(23)38)35-26-13-15-27(16-14-26)37-18-2-1-3-19-37/h4-17,20,29H,1-3,18-19H2,(H,34,35,36).

What are the key properties of 8-[bis(4-fluorophenyl)methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

8-[bis(4-fluorophenyl)methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 523.59 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[bis(4-fluorophenyl)methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 18375050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).