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Bafetinib

PropertiesImage
MNX_IDMNXM102963 Image of MNXM102963
referencechebi:197107
formulaC30H31F3N8O
global charge0
mol weight576.627
InChIKeyZGBAJMQHJDFTQJ-DEOSSOPVSA-N
InChIInChI=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
SMILESCC1=C(NC2=NC(C3=CN=CN=C3)=CC=N2)C=C(NC(=O)C2=CC(C(F)(F)F)=C(CN3CC[C@H](N(C)C)C3)C=C2)C=C1
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM102963
SMILES (mnx)[CH3:1][C:19]1=[C:27]([NH:39][C:29]2=[N:36][CH:10]=[CH:8][C:26]([C:22]3=[CH:14][N:34]=[CH:18][N:35]=[CH:15]3)=[N:38]2)[CH:13]=[C:23]([N:37]=[C:28]([C:20]2=[CH:12][C:25]([C:30]([F:31])([F:32])[F:33])=[C:21]([CH2:16][N:41]3[CH2:11][CH2:9][C@H:24]([N:40]([CH3:2])[CH3:3])[CH2:17]3)[CH:6]=[CH:5]2)[OH:42])[CH:7]=[CH:4]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:197107
chebi:197107
ZGBAJMQHJDFTQJ-DEOSSOPVSA-N 		Bafetinib
4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(triluoromethyl)benzamide

kegg.drug:D10202
keggD:D10202
ZGBAJMQHJDFTQJ-DEOSSOPVSA-N 		Bafetinib (USAN)
hmdb:HMDB0240206
ZGBAJMQHJDFTQJ-DEOSSOPVSA-N 		Bafetinib
INNO-406
N-(3-((4,5'-Bipyrimidin)-2-ylamino)-4-methylphenyl)-4-(((3S)-3-(dimethylamino)pyrrolidin-1-yl)methyl)-3-(trifluoromethyl)benzamide
N-(3-{[4,5'-bipyrimidine]-2-ylamino}-4-methylphenyl)-4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-3-(trifluoromethyl)benzamide
N-[3-({[4,5'-bipyrimidine]-2-yl}amino)-4-methylphenyl]-4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-3-(trifluoromethyl)benzamide
NS-187inno-406BAFETINIB

keggD:M_D10202 		secondary/obsolete/fantasy identifier