CHEBI:197107 - Bafetinib

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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 Bafetinib
ChEBI ID CHEBI:197107
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H31F3N8O
Net Charge 0
Average Mass 576.628
Monoisotopic Mass 576.25729
InChI InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1
InChIKey ZGBAJMQHJDFTQJ-DEOSSOPVSA-N
SMILES FC(F)(F)C1=C(CN2C[C@@H](N(C)C)CC2)C=CC(=C1)C(=O)NC3=CC(NC=4N=C(C=CN4)C=5C=NC=NC5)=C(C=C3)C
Metabolite of Species Details
Cannabis sativa (NCBI:txid3483) Found in inflorescence (BTO:0000628). of strain Cannabis sativa var. DMG265 See: MetaboLights Study
ChEBI Ontology
Outgoing Bafetinib (CHEBI:197107) is a biaryl (CHEBI:64459)
IUPAC Name
4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(triluoromethyl)benzamide
Manual Xrefs Databases
406 PDBeChem
9562515 ChemSpider
D71165 KEGG DRUG
DB11851 KEGG DRUG
HMDB0240206 HMDB
LSM-46165 LINCS
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