2-[3-chloro-4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one

C31H41ClN6O2 — CID 10281305

About 2-[3-chloro-4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one

2-[3-chloro-4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 10281305) has the molecular formula C31H41ClN6O2 and a molecular weight of 565.16 g/mol. Its IUPAC name is 2-[3-chloro-4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 10281305
• Molecular Formula: C31H41ClN6O2
• Molecular Weight: 565.16 g/mol
• Exact Mass: 564.30
• IUPAC Name: 2-[3-chloro-4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(CCCN5CCOCC5)CC4)c(Cl)c3)ncc12
• InChI: InChI=1S/C31H41ClN6O2/c1-22-19-29(39)38(25-6-2-3-7-25)30-26(22)21-33-31(35-30)34-24-8-9-28(27(32)20-24)37-13-10-23(11-14-37)5-4-12-36-15-17-40-18-16-36/h8-9,19-21,23,25H,2-7,10-18H2,1H3,(H,33,34,35)
• InChIKey: UMRKCQZAEYFMEB-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.16
LogP ≤ 5	5.94
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 2-[3-chloro-4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[3-chloro-4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one (CID 10281305) is 2-[3-chloro-4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[3-chloro-4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[3-chloro-4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one is Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(CCCN5CCOCC5)CC4)c(Cl)c3)ncc12.

What is the InChIKey of 2-[3-chloro-4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is UMRKCQZAEYFMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN6O2/c1-22-19-29(39)38(25-6-2-3-7-25)30-26(22)21-33-31(35-30)34-24-8-9-28(27(32)20-24)37-13-10-23(11-14-37)5-4-12-36-15-17-40-18-16-36/h8-9,19-21,23,25H,2-7,10-18H2,1H3,(H,33,34,35).

What are the key properties of 2-[3-chloro-4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?

2-[3-chloro-4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 565.16 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 10281305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).