2-[1-[2-[4-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]oxyacetonitrile

C28H36N8O — CID 130315775

IUPAC2-[1-[2-[4-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]oxyacetonitrile
SMILESC=C(c1ccc(Nc2nc3c(N4CCC(OCC#N)CC4)cccn3n2)cc1)N(C)C1CCN(C)CC1
InChIInChI=1S/C28H36N8O/c1-21(34(3)24-10-16-33(2)17-11-24)22-6-8-23(9-7-22)30-28-31-27-26(5-4-15-36(27)32-28)35-18-12-25(13-19-35)37-20-14-29/h4-9,15,24-25H,1,10-13,16-20H2,2-3H3,(H,30,32)
InChIKeyBDRWYYPZQLPBDX-UHFFFAOYSA-N
MW500.65 g/mol
LogP3.98
Rot. Bonds8

About 2-[1-[2-[4-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]oxyacetonitrile

2-[1-[2-[4-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]oxyacetonitrile (PubChem CID 130315775) has the molecular formula C28H36N8O and a molecular weight of 500.65 g/mol. Its IUPAC name is 2-[1-[2-[4-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[1-[2-[4-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]oxyacetonitrile
PubChem CID130315775
Molecular FormulaC28H36N8O
Molecular Weight500.65 g/mol
Exact Mass500.30
IUPAC Name2-[1-[2-[4-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]oxyacetonitrile
SMILESC=C(c1ccc(Nc2nc3c(N4CCC(OCC#N)CC4)cccn3n2)cc1)N(C)C1CCN(C)CC1
InChIInChI=1S/C28H36N8O/c1-21(34(3)24-10-16-33(2)17-11-24)22-6-8-23(9-7-22)30-28-31-27-26(5-4-15-36(27)32-28)35-18-12-25(13-19-35)37-20-14-29/h4-9,15,24-25H,1,10-13,16-20H2,2-3H3,(H,30,32)
InChIKeyBDRWYYPZQLPBDX-UHFFFAOYSA-N
XLogP3.98
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1-[2-[4-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]oxyacetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]oxyacetonitrile?
The IUPAC name of 2-[1-[2-[4-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]oxyacetonitrile (CID 130315775) is 2-[1-[2-[4-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]oxyacetonitrile.
What is the SMILES notation for 2-[1-[2-[4-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]oxyacetonitrile?
The canonical SMILES for 2-[1-[2-[4-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]oxyacetonitrile is C=C(c1ccc(Nc2nc3c(N4CCC(OCC#N)CC4)cccn3n2)cc1)N(C)C1CCN(C)CC1.
What is the InChIKey of 2-[1-[2-[4-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]oxyacetonitrile?
The InChIKey is BDRWYYPZQLPBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O/c1-21(34(3)24-10-16-33(2)17-11-24)22-6-8-23(9-7-22)30-28-31-27-26(5-4-15-36(27)32-28)35-18-12-25(13-19-35)37-20-14-29/h4-9,15,24-25H,1,10-13,16-20H2,2-3H3,(H,30,32).
What are the key properties of 2-[1-[2-[4-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]oxyacetonitrile?
2-[1-[2-[4-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]oxyacetonitrile has a molecular weight of 500.65 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]oxyacetonitrile is sourced from PubChem (CID 130315775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).