8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one

C33H40N6O — CID 137436801

About 8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one

8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 137436801) has the molecular formula C33H40N6O and a molecular weight of 536.72 g/mol. Its IUPAC name is 8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 137436801
• Molecular Formula: C33H40N6O
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.33
• IUPAC Name: 8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1ccccc1-c1c(C)c2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2n(C2CCCCC2)c1=O
• InChI: InChI=1S/C33H40N6O/c1-22-10-8-9-13-27(22)30-24(3)28-21-34-33(36-31(28)39(32(30)40)26-11-6-5-7-12-26)35-25-14-15-29(23(2)20-25)38-18-16-37(4)17-19-38/h8-10,13-15,20-21,26H,5-7,11-12,16-19H2,1-4H3,(H,34,35,36)
• InChIKey: MMRJNHBNBAWAKV-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one (CID 137436801) is 8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one is Cc1ccccc1-c1c(C)c2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2n(C2CCCCC2)c1=O.

What is the InChIKey of 8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is MMRJNHBNBAWAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O/c1-22-10-8-9-13-27(22)30-24(3)28-21-34-33(36-31(28)39(32(30)40)26-11-6-5-7-12-26)35-25-14-15-29(23(2)20-25)38-18-16-37(4)17-19-38/h8-10,13-15,20-21,26H,5-7,11-12,16-19H2,1-4H3,(H,34,35,36).

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

8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 536.72 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 137436801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).