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CHEBI:191939 - ponatinib(1+)

ChEBI IDCHEBI:191939
ChEBI Nameponatinib(1+)
Stars
DefinitionA tertiary ammonium ion that is the conjugate acid of ponatinib resulting from the protonation of the piperazine nitrogen. Major microspecies at pH 7.3.
Last Modified18 May 2022
SubmitterAdnan
DownloadsMolfile
FormulaC29H28F3N6O
Net Charge+1
Average Mass533.578
Monoisotopic Mass533.22712
SMILESCc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)/p+1
InChIKeyPHXJVRSECIGDHY-UHFFFAOYSA-O
ChEBI Ontology
Outgoing Relation(s)
ponatinib(1+) (CHEBI:191939) is a tertiary ammonium ion (CHEBI:137982)
ponatinib(1+) (CHEBI:191939) is conjugate acid of ponatinib (CHEBI:78543)
Incoming Relation(s)
ponatinib hydrochloride (CHEBI:191940) has part ponatinib(1+) (CHEBI:191939)
ponatinib (CHEBI:78543) is conjugate base of ponatinib(1+) (CHEBI:191939)
IUPAC Name 
4-{4-[3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamido]-2-(trifluoromethyl)benzyl}-1-methylpiperazin-1-ium
Synonym  Source
4-{[4-{3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methylbenzamido}-2-(trifluoromethyl)phenyl]methyl}-1-methylpiperazin-1-iumIUPAC