N-Methyl-N-(3-{2-[4-(1-methyl-piperidin-4-yl)-phenylamino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-benzyl)-methanesulfonamide

HCID 59612511

Notes Reactions

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Basic information

Standard SMILES: CN1CCC(c2ccc(Nc3nc4c(-c5cccc(CN(C)S(C)(=O)=O)c5)cccn4n3)cc2)CC1
InChIKey: HBWXPYGLVGQEFC-UHFFFAOYSA-N
Molecular formula: C27H32N6O2S
Average molar mass: 504.6 g/mol
Monoisotopic mass: 504.23074546

Names & identifiers

Preferred name: N-Methyl-N-(3-{2-[4-(1-methyl-piperidin-4-yl)-phenylamino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-benzyl)-methanesulfonamide
IUPAC: N-methyl-N-[[3-[2-[4-(1-methylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]methanesulfonamide

Names & synonyms

SCHEMBL2634754CHEMBL3642399BDBM99677HBWXPYGLVGQEFC-UHFFFAOYSA-NUS8501936, 178N-Methyl-N-(3-{2-[4-(1-methyl-piperidin-4-yl)-phenylamino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-benzyl)-methanesulfonamide

Database identifiers

PubChem CID: 59612511
ChEMBL: CHEMBL3642399

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 91.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 7
Heavy atoms: 36
Formal charge: 0
Complexity: 806

Related reactions

3 records

New reaction record

HRID 160777As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 472464As productuspto-grants-2014_01

HRID 1889934As productuspto-grants-2013_08

Compound notes

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