6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one

C31H35FN6O2 — CID 69380095

About 6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one

6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 69380095) has the molecular formula C31H35FN6O2 and a molecular weight of 542.66 g/mol. Its IUPAC name is 6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 69380095
• Molecular Formula: C31H35FN6O2
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.28
• IUPAC Name: 6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
• SMILES: O=c1c(F)cc2cnc(Nc3ccc(N4CCC(CCCN5CCOCC5)CC4)cc3)nc2n1-c1ccccc1
• InChI: InChI=1S/C31H35FN6O2/c32-28-21-24-22-33-31(35-29(24)38(30(28)39)27-6-2-1-3-7-27)34-25-8-10-26(11-9-25)37-15-12-23(13-16-37)5-4-14-36-17-19-40-20-18-36/h1-3,6-11,21-23H,4-5,12-20H2,(H,33,34,35)
• InChIKey: FJILZKWRFZHVQJ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one (CID 69380095) is 6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one is O=c1c(F)cc2cnc(Nc3ccc(N4CCC(CCCN5CCOCC5)CC4)cc3)nc2n1-c1ccccc1.

What is the InChIKey of 6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is FJILZKWRFZHVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O2/c32-28-21-24-22-33-31(35-29(24)38(30(28)39)27-6-2-1-3-7-27)34-25-8-10-26(11-9-25)37-15-12-23(13-16-37)5-4-14-36-17-19-40-20-18-36/h1-3,6-11,21-23H,4-5,12-20H2,(H,33,34,35).

What are the key properties of 6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one?

6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 542.66 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 69380095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).