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

C35H32Cl2N6O3 — CID 54760555

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

6-(2,4-dichlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 54760555) has the molecular formula C35H32Cl2N6O3 and a molecular weight of 655.59 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2,4-dichlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 54760555
• Molecular Formula: C35H32Cl2N6O3
• Molecular Weight: 655.59 g/mol
• Exact Mass: 654.19
• IUPAC Name: 6-(2,4-dichlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4cc(-c5ccc(Cl)cc5Cl)c(=O)n(C5C(=O)c6ccccc6OC5(C)C)c4n3)cc2)CC1
• InChI: InChI=1S/C35H32Cl2N6O3/c1-35(2)31(30(44)26-6-4-5-7-29(26)46-35)43-32-21(18-27(33(43)45)25-13-8-22(36)19-28(25)37)20-38-34(40-32)39-23-9-11-24(12-10-23)42-16-14-41(3)15-17-42/h4-13,18-20,31H,14-17H2,1-3H3,(H,38,39,40)
• InChIKey: UZNIBZNIZMEUNL-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.59
LogP ≤ 5	6.86
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-(2,4-dichlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2,4-dichlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 54760555) is 6-(2,4-dichlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 6-(2,4-dichlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CN1CCN(c2ccc(Nc3ncc4cc(-c5ccc(Cl)cc5Cl)c(=O)n(C5C(=O)c6ccccc6OC5(C)C)c4n3)cc2)CC1.

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

The InChIKey is UZNIBZNIZMEUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl2N6O3/c1-35(2)31(30(44)26-6-4-5-7-29(26)46-35)43-32-21(18-27(33(43)45)25-13-8-22(36)19-28(25)37)20-38-34(40-32)39-23-9-11-24(12-10-23)42-16-14-41(3)15-17-42/h4-13,18-20,31H,14-17H2,1-3H3,(H,38,39,40).

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

6-(2,4-dichlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 655.59 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,4-dichlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 54760555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).