6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C36H31F3N8OS — CID 71249786

IUPAC6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cnc(-c2ccccn2)nc1-c1cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O
InChIInChI=1S/C36H31F3N8OS/c1-22-18-41-32(29-9-5-6-14-40-29)44-31(22)27-17-25-19-42-35(43-26-12-10-23(11-13-26)30-21-46(2)15-16-49-30)45-33(25)47(34(27)48)20-24-7-3-4-8-28(24)36(37,38)39/h3-14,17-19,30H,15-16,20-21H2,1-2H3,(H,42,43,45)
InChIKeyXURUVUAPMYXQGF-UHFFFAOYSA-N
MW680.76 g/mol
LogP7.15
Rot. Bonds7

About 6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71249786) has the molecular formula C36H31F3N8OS and a molecular weight of 680.76 g/mol. Its IUPAC name is 6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID71249786
Molecular FormulaC36H31F3N8OS
Molecular Weight680.76 g/mol
Exact Mass680.23
IUPAC Name6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cnc(-c2ccccn2)nc1-c1cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O
InChIInChI=1S/C36H31F3N8OS/c1-22-18-41-32(29-9-5-6-14-40-29)44-31(22)27-17-25-19-42-35(43-26-12-10-23(11-13-26)30-21-46(2)15-16-49-30)45-33(25)47(34(27)48)20-24-7-3-4-8-28(24)36(37,38)39/h3-14,17-19,30H,15-16,20-21H2,1-2H3,(H,42,43,45)
InChIKeyXURUVUAPMYXQGF-UHFFFAOYSA-N
XLogP7.15
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 71249786) is 6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is Cc1cnc(-c2ccccn2)nc1-c1cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.
What is the InChIKey of 6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is XURUVUAPMYXQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3N8OS/c1-22-18-41-32(29-9-5-6-14-40-29)44-31(22)27-17-25-19-42-35(43-26-12-10-23(11-13-26)30-21-46(2)15-16-49-30)45-33(25)47(34(27)48)20-24-7-3-4-8-28(24)36(37,38)39/h3-14,17-19,30H,15-16,20-21H2,1-2H3,(H,42,43,45).
What are the key properties of 6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 680.76 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71249786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).