8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one

C35H36F3N7O2S — CID 90210786

About 8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one

8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90210786) has the molecular formula C35H36F3N7O2S and a molecular weight of 675.78 g/mol. Its IUPAC name is 8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 90210786
• Molecular Formula: C35H36F3N7O2S
• Molecular Weight: 675.78 g/mol
• Exact Mass: 675.26
• IUPAC Name: 8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CSN(C)CCn1c(=O)c(-c2ccc(-c3ccncc3)cc2C(F)(F)F)cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc21
• InChI: InChI=1S/C35H36F3N7O2S/c1-43-16-4-5-28(22-43)47-27-9-7-26(8-10-27)41-34-40-21-25-19-30(33(46)45(32(25)42-34)18-17-44(2)48-3)29-11-6-24(20-31(29)35(36,37)38)23-12-14-39-15-13-23/h6-15,19-21,28H,4-5,16-18,22H2,1-3H3,(H,40,41,42)
• InChIKey: KLUAATFQYXKSJF-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.78
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (CID 90210786) is 8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is CSN(C)CCn1c(=O)c(-c2ccc(-c3ccncc3)cc2C(F)(F)F)cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc21.

What is the InChIKey of 8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is KLUAATFQYXKSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N7O2S/c1-43-16-4-5-28(22-43)47-27-9-7-26(8-10-27)41-34-40-21-25-19-30(33(46)45(32(25)42-34)18-17-44(2)48-3)29-11-6-24(20-31(29)35(36,37)38)23-12-14-39-15-13-23/h6-15,19-21,28H,4-5,16-18,22H2,1-3H3,(H,40,41,42).

What are the key properties of 8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?

8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 675.78 g/mol, XLogP of 6.97, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90210786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).