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

C30H33ClN6O3S — CID 53253064

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

6-(4-chlorophenyl)sulfonyl-8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 53253064) has the molecular formula C30H33ClN6O3S and a molecular weight of 593.15 g/mol. Its IUPAC name is 6-(4-chlorophenyl)sulfonyl-8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(4-chlorophenyl)sulfonyl-8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 53253064
• Molecular Formula: C30H33ClN6O3S
• Molecular Weight: 593.15 g/mol
• Exact Mass: 592.20
• IUPAC Name: 6-(4-chlorophenyl)sulfonyl-8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4cc(S(=O)(=O)c5ccc(Cl)cc5)c(=O)n(C5CCCCC5)c4n3)cc2)CC1
• InChI: InChI=1S/C30H33ClN6O3S/c1-35-15-17-36(18-16-35)24-11-9-23(10-12-24)33-30-32-20-21-19-27(41(39,40)26-13-7-22(31)8-14-26)29(38)37(28(21)34-30)25-5-3-2-4-6-25/h7-14,19-20,25H,2-6,15-18H2,1H3,(H,32,33,34)
• InChIKey: YDVJMPKDDFLLMP-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.15
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-(4-chlorophenyl)sulfonyl-8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 53253064) is 6-(4-chlorophenyl)sulfonyl-8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 6-(4-chlorophenyl)sulfonyl-8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CN1CCN(c2ccc(Nc3ncc4cc(S(=O)(=O)c5ccc(Cl)cc5)c(=O)n(C5CCCCC5)c4n3)cc2)CC1.

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

The InChIKey is YDVJMPKDDFLLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O3S/c1-35-15-17-36(18-16-35)24-11-9-23(10-12-24)33-30-32-20-21-19-27(41(39,40)26-13-7-22(31)8-14-26)29(38)37(28(21)34-30)25-5-3-2-4-6-25/h7-14,19-20,25H,2-6,15-18H2,1H3,(H,32,33,34).

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

6-(4-chlorophenyl)sulfonyl-8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 593.15 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chlorophenyl)sulfonyl-8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 53253064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).