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

C34H31ClFN7O2 — CID 54761286

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

6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 54761286) has the molecular formula C34H31ClFN7O2 and a molecular weight of 624.12 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)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-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 54761286
• Molecular Formula: C34H31ClFN7O2
• Molecular Weight: 624.12 g/mol
• Exact Mass: 623.22
• IUPAC Name: 6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC1(C)Nc2ccccc2C(=O)C1n1c(=O)c(-c2ccccc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21
• InChI: InChI=1S/C34H31ClFN7O2/c1-34(2)30(29(44)23-8-4-6-10-27(23)41-34)43-31-20(17-24(32(43)45)22-7-3-5-9-25(22)35)19-38-33(40-31)39-21-11-12-28(26(36)18-21)42-15-13-37-14-16-42/h3-12,17-19,30,37,41H,13-16H2,1-2H3,(H,38,39,40)
• InChIKey: KUFCVENPGOHQDC-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 104.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.12
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
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-(3-fluoro-4-piperazin-1-ylanilino)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-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 54761286) is 6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)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-(3-fluoro-4-piperazin-1-ylanilino)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-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CC1(C)Nc2ccccc2C(=O)C1n1c(=O)c(-c2ccccc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.

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

The InChIKey is KUFCVENPGOHQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClFN7O2/c1-34(2)30(29(44)23-8-4-6-10-27(23)41-34)43-31-20(17-24(32(43)45)22-7-3-5-9-25(22)35)19-38-33(40-31)39-21-11-12-28(26(36)18-21)42-15-13-37-14-16-42/h3-12,17-19,30,37,41H,13-16H2,1-2H3,(H,38,39,40).

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

6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 624.12 g/mol, XLogP of 6.03, 5 rotatable bonds, 3 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-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 54761286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).