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

C35H34ClN7O2 — CID 54760362

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

6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 54760362) has the molecular formula C35H34ClN7O2 and a molecular weight of 620.16 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 54760362
• Molecular Formula: C35H34ClN7O2
• Molecular Weight: 620.16 g/mol
• Exact Mass: 619.25
• IUPAC Name: 6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4cc(-c5ccccc5Cl)c(=O)n(C5C(=O)c6ccccc6NC5(C)C)c4n3)cc2)CC1
• InChI: InChI=1S/C35H34ClN7O2/c1-35(2)31(30(44)26-9-5-7-11-29(26)40-35)43-32-22(20-27(33(43)45)25-8-4-6-10-28(25)36)21-37-34(39-32)38-23-12-14-24(15-13-23)42-18-16-41(3)17-19-42/h4-15,20-21,31,40H,16-19H2,1-3H3,(H,37,38,39)
• InChIKey: RSWAMCXOXXYSIW-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.16
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
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-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 54760362) is 6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CN1CCN(c2ccc(Nc3ncc4cc(-c5ccccc5Cl)c(=O)n(C5C(=O)c6ccccc6NC5(C)C)c4n3)cc2)CC1.

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

The InChIKey is RSWAMCXOXXYSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClN7O2/c1-35(2)31(30(44)26-9-5-7-11-29(26)40-35)43-32-22(20-27(33(43)45)25-8-4-6-10-28(25)36)21-37-34(39-32)38-23-12-14-24(15-13-23)42-18-16-41(3)17-19-42/h4-15,20-21,31,40H,16-19H2,1-3H3,(H,37,38,39).

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

6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 620.16 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 54760362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).