6-(2,4-difluorophenoxy)-8-methyl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C25H23F2N5O2 — CID 127040992

About 6-(2,4-difluorophenoxy)-8-methyl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

6-(2,4-difluorophenoxy)-8-methyl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 127040992) has the molecular formula C25H23F2N5O2 and a molecular weight of 463.49 g/mol. Its IUPAC name is 6-(2,4-difluorophenoxy)-8-methyl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2,4-difluorophenoxy)-8-methyl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 127040992
• Molecular Formula: C25H23F2N5O2
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.18
• IUPAC Name: 6-(2,4-difluorophenoxy)-8-methyl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(Nc3ccc(N4CCCCC4)cc3)nc21
• InChI: InChI=1S/C25H23F2N5O2/c1-31-23-16(13-22(24(31)33)34-21-10-5-17(26)14-20(21)27)15-28-25(30-23)29-18-6-8-19(9-7-18)32-11-3-2-4-12-32/h5-10,13-15H,2-4,11-12H2,1H3,(H,28,29,30)
• InChIKey: XSDBYWHPLWMHAX-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenoxy)-8-methyl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2,4-difluorophenoxy)-8-methyl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 127040992) is 6-(2,4-difluorophenoxy)-8-methyl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2,4-difluorophenoxy)-8-methyl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2,4-difluorophenoxy)-8-methyl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(Nc3ccc(N4CCCCC4)cc3)nc21.

What is the InChIKey of 6-(2,4-difluorophenoxy)-8-methyl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is XSDBYWHPLWMHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O2/c1-31-23-16(13-22(24(31)33)34-21-10-5-17(26)14-20(21)27)15-28-25(30-23)29-18-6-8-19(9-7-18)32-11-3-2-4-12-32/h5-10,13-15H,2-4,11-12H2,1H3,(H,28,29,30).

What are the key properties of 6-(2,4-difluorophenoxy)-8-methyl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

6-(2,4-difluorophenoxy)-8-methyl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 463.49 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,4-difluorophenoxy)-8-methyl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 127040992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).