2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C27H27F3N6O — CID 46701164

IUPAC2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCN(c1ccc(Nc2ncc3ccc(=O)n(Cc4ccccc4C(F)(F)F)c3n2)cc1)C1CCCNC1
InChIInChI=1S/C27H27F3N6O/c1-35(22-6-4-14-31-16-22)21-11-9-20(10-12-21)33-26-32-15-18-8-13-24(37)36(25(18)34-26)17-19-5-2-3-7-23(19)27(28,29)30/h2-3,5,7-13,15,22,31H,4,6,14,16-17H2,1H3,(H,32,33,34)
InChIKeyZFJBPBBCSWPWGT-UHFFFAOYSA-N
MW508.55 g/mol
LogP4.79
Rot. Bonds6

About 2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 46701164) has the molecular formula C27H27F3N6O and a molecular weight of 508.55 g/mol. Its IUPAC name is 2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID46701164
Molecular FormulaC27H27F3N6O
Molecular Weight508.55 g/mol
Exact Mass508.22
IUPAC Name2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCN(c1ccc(Nc2ncc3ccc(=O)n(Cc4ccccc4C(F)(F)F)c3n2)cc1)C1CCCNC1
InChIInChI=1S/C27H27F3N6O/c1-35(22-6-4-14-31-16-22)21-11-9-20(10-12-21)33-26-32-15-18-8-13-24(37)36(25(18)34-26)17-19-5-2-3-7-23(19)27(28,29)30/h2-3,5,7-13,15,22,31H,4,6,14,16-17H2,1H3,(H,32,33,34)
InChIKeyZFJBPBBCSWPWGT-UHFFFAOYSA-N
XLogP4.79
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 46701164) is 2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CN(c1ccc(Nc2ncc3ccc(=O)n(Cc4ccccc4C(F)(F)F)c3n2)cc1)C1CCCNC1.
What is the InChIKey of 2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ZFJBPBBCSWPWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O/c1-35(22-6-4-14-31-16-22)21-11-9-20(10-12-21)33-26-32-15-18-8-13-24(37)36(25(18)34-26)17-19-5-2-3-7-23(19)27(28,29)30/h2-3,5,7-13,15,22,31H,4,6,14,16-17H2,1H3,(H,32,33,34).
What are the key properties of 2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 508.55 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 46701164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).