CHEBI:169508 - n-Demethylated piperazine

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name n-Demethylated piperazine
ChEBI ID CHEBI:169508
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C28H29N7O
Net Charge 0
Average Mass 479.588
Monoisotopic Mass 479.24336
InChI InChI=1S/C28H29N7O/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)
InChIKey BQQYXPHRXIZMDM-UHFFFAOYSA-N
SMILES O=C(NC1=CC(NC=2N=C(C=3C=CC=NC3)C=CN2)=C(C=C1)C)C4=CC=C(CN5CCNCC5)C=C4
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing n-Demethylated piperazine (CHEBI:169508) is a benzamides (CHEBI:22702)
IUPAC Name
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
Manual Xrefs Databases
8045428 ChemSpider
HMDB0060621 HMDB
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Registry Number Type Source
404844-02-6 CAS Registry Number ChemIDplus