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

C34H40ClN7O2 — CID 137436910

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

N-[4-[6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]acetamide (PubChem CID 137436910) has the molecular formula C34H40ClN7O2 and a molecular weight of 614.19 g/mol. Its IUPAC name is N-[4-[6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]acetamide
• PubChem CID: 137436910
• Molecular Formula: C34H40ClN7O2
• Molecular Weight: 614.19 g/mol
• Exact Mass: 613.29
• IUPAC Name: N-[4-[6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]acetamide
• SMILES: CC(=O)NC1CCC(n2c(=O)c(-c3ccccc3Cl)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1
• InChI: InChI=1S/C34H40ClN7O2/c1-21-19-25(11-14-30(21)41-17-15-40(4)16-18-41)38-34-36-20-28-22(2)31(27-7-5-6-8-29(27)35)33(44)42(32(28)39-34)26-12-9-24(10-13-26)37-23(3)43/h5-8,11,14,19-20,24,26H,9-10,12-13,15-18H2,1-4H3,(H,37,43)(H,36,38,39)
• InChIKey: BGKOVQWIKMSVRM-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.19
LogP ≤ 5	5.84
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-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]acetamide?

The IUPAC name of N-[4-[6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]acetamide (CID 137436910) is N-[4-[6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]acetamide.

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

The canonical SMILES for N-[4-[6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]acetamide is CC(=O)NC1CCC(n2c(=O)c(-c3ccccc3Cl)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1.

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

The InChIKey is BGKOVQWIKMSVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN7O2/c1-21-19-25(11-14-30(21)41-17-15-40(4)16-18-41)38-34-36-20-28-22(2)31(27-7-5-6-8-29(27)35)33(44)42(32(28)39-34)26-12-9-24(10-13-26)37-23(3)43/h5-8,11,14,19-20,24,26H,9-10,12-13,15-18H2,1-4H3,(H,37,43)(H,36,38,39).

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

N-[4-[6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]acetamide has a molecular weight of 614.19 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]acetamide is sourced from PubChem (CID 137436910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).