2-[3-chloro-4-[4-(3-piperazin-1-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one

C31H41ClFN7O — CID 10231963

About 2-[3-chloro-4-[4-(3-piperazin-1-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one

2-[3-chloro-4-[4-(3-piperazin-1-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 10231963) has the molecular formula C31H41ClFN7O and a molecular weight of 582.17 g/mol. Its IUPAC name is 2-[3-chloro-4-[4-(3-piperazin-1-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[4-(3-piperazin-1-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 10231963
• Molecular Formula: C31H41ClFN7O
• Molecular Weight: 582.17 g/mol
• Exact Mass: 581.30
• IUPAC Name: 2-[3-chloro-4-[4-(3-piperazin-1-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1c(F)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(CCCN5CCNCC5)CC4)c(Cl)c3)ncc12
• InChI: InChI=1S/C31H41ClFN7O/c1-21-25-20-35-31(37-29(25)40(30(41)28(21)33)24-6-2-3-7-24)36-23-8-9-27(26(32)19-23)39-15-10-22(11-16-39)5-4-14-38-17-12-34-13-18-38/h8-9,19-20,22,24,34H,2-7,10-18H2,1H3,(H,35,36,37)
• InChIKey: UPLIXBWLZNBPKC-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 78.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.17
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
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-piperazin-1-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[3-chloro-4-[4-(3-piperazin-1-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one (CID 10231963) is 2-[3-chloro-4-[4-(3-piperazin-1-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[3-chloro-4-[4-(3-piperazin-1-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[3-chloro-4-[4-(3-piperazin-1-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one is Cc1c(F)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(CCCN5CCNCC5)CC4)c(Cl)c3)ncc12.

What is the InChIKey of 2-[3-chloro-4-[4-(3-piperazin-1-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is UPLIXBWLZNBPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClFN7O/c1-21-25-20-35-31(37-29(25)40(30(41)28(21)33)24-6-2-3-7-24)36-23-8-9-27(26(32)19-23)39-15-10-22(11-16-39)5-4-14-38-17-12-34-13-18-38/h8-9,19-20,22,24,34H,2-7,10-18H2,1H3,(H,35,36,37).

What are the key properties of 2-[3-chloro-4-[4-(3-piperazin-1-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one?

2-[3-chloro-4-[4-(3-piperazin-1-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 582.17 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[4-(3-piperazin-1-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 10231963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).