6-(2-chloro-5-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C33H30ClF3N6O2S — CID 54755424

About 6-(2-chloro-5-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-5-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 54755424) has the molecular formula C33H30ClF3N6O2S and a molecular weight of 667.16 g/mol. Its IUPAC name is 6-(2-chloro-5-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-chloro-5-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 54755424
• Molecular Formula: C33H30ClF3N6O2S
• Molecular Weight: 667.16 g/mol
• Exact Mass: 666.18
• IUPAC Name: 6-(2-chloro-5-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4cc(-c5cc(S(C)=O)ccc5Cl)c(=O)n(Cc5ccccc5C(F)(F)F)c4n3)cc2)CC1
• InChI: InChI=1S/C33H30ClF3N6O2S/c1-41-13-15-42(16-14-41)24-9-7-23(8-10-24)39-32-38-19-22-17-27(26-18-25(46(2)45)11-12-29(26)34)31(44)43(30(22)40-32)20-21-5-3-4-6-28(21)33(35,36)37/h3-12,17-19H,13-16,20H2,1-2H3,(H,38,39,40)
• InChIKey: HZILZYIWYWMWJP-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.16
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-chloro-5-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-chloro-5-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 54755424) is 6-(2-chloro-5-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 6-(2-chloro-5-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CN1CCN(c2ccc(Nc3ncc4cc(-c5cc(S(C)=O)ccc5Cl)c(=O)n(Cc5ccccc5C(F)(F)F)c4n3)cc2)CC1.

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

The InChIKey is HZILZYIWYWMWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF3N6O2S/c1-41-13-15-42(16-14-41)24-9-7-23(8-10-24)39-32-38-19-22-17-27(26-18-25(46(2)45)11-12-29(26)34)31(44)43(30(22)40-32)20-21-5-3-4-6-28(21)33(35,36)37/h3-12,17-19H,13-16,20H2,1-2H3,(H,38,39,40).

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

6-(2-chloro-5-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 667.16 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-5-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 54755424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).