N-[4-[6-(2-chloro-3-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]butanamide

C36H43ClFN7O2 — CID 137436938

About N-[4-[6-(2-chloro-3-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]butanamide

N-[4-[6-(2-chloro-3-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]butanamide (PubChem CID 137436938) has the molecular formula C36H43ClFN7O2 and a molecular weight of 660.24 g/mol. Its IUPAC name is N-[4-[6-(2-chloro-3-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]butanamide.

Molecular Properties

• Compound Name: N-[4-[6-(2-chloro-3-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]butanamide
• PubChem CID: 137436938
• Molecular Formula: C36H43ClFN7O2
• Molecular Weight: 660.24 g/mol
• Exact Mass: 659.32
• IUPAC Name: N-[4-[6-(2-chloro-3-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]butanamide
• SMILES: CCCC(=O)NC1CCC(n2c(=O)c(-c3cccc(F)c3Cl)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1
• InChI: InChI=1S/C36H43ClFN7O2/c1-5-7-31(46)40-24-10-13-26(14-11-24)45-34-28(23(3)32(35(45)47)27-8-6-9-29(38)33(27)37)21-39-36(42-34)41-25-12-15-30(22(2)20-25)44-18-16-43(4)17-19-44/h6,8-9,12,15,20-21,24,26H,5,7,10-11,13-14,16-19H2,1-4H3,(H,40,46)(H,39,41,42)
• InChIKey: VNPWEADTCZLTHJ-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.24
LogP ≤ 5	6.76
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 N-[4-[6-(2-chloro-3-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]butanamide?

The IUPAC name of N-[4-[6-(2-chloro-3-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]butanamide (CID 137436938) is N-[4-[6-(2-chloro-3-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]butanamide.

What is the SMILES notation for N-[4-[6-(2-chloro-3-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]butanamide?

The canonical SMILES for N-[4-[6-(2-chloro-3-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]butanamide is CCCC(=O)NC1CCC(n2c(=O)c(-c3cccc(F)c3Cl)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1.

What is the InChIKey of N-[4-[6-(2-chloro-3-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]butanamide?

The InChIKey is VNPWEADTCZLTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43ClFN7O2/c1-5-7-31(46)40-24-10-13-26(14-11-24)45-34-28(23(3)32(35(45)47)27-8-6-9-29(38)33(27)37)21-39-36(42-34)41-25-12-15-30(22(2)20-25)44-18-16-43(4)17-19-44/h6,8-9,12,15,20-21,24,26H,5,7,10-11,13-14,16-19H2,1-4H3,(H,40,46)(H,39,41,42).

What are the key properties of N-[4-[6-(2-chloro-3-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]butanamide?

N-[4-[6-(2-chloro-3-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]butanamide has a molecular weight of 660.24 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-(2-chloro-3-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]butanamide is sourced from PubChem (CID 137436938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).