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SummaryGeometryRelated PDB entries

YXT

Summary
Name:ralimetinib
Synonyms:(5P)-5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine
Formula:C24 H29 F N6
Formal charge:0
Formula weight:420.526 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(5P)-5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine
OpenEye OEToolkits2.0.75-[2-~{tert}-butyl-4-(4-fluorophenyl)-1~{H}-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1ccc(cc1)c1nc([NH]c1c1ccc2nc(N)n(CC(C)(C)C)c2n1)C(C)(C)C
InChIInChI1.06InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)
InChIKeyInChI1.06XPPBBJCBDOEXDN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)(C)Cn1c(N)nc2ccc(nc12)c3[nH]c(nc3c4ccc(F)cc4)C(C)(C)C
SMILESCACTVS3.385CC(C)(C)Cn1c(N)nc2ccc(nc12)c3[nH]c(nc3c4ccc(F)cc4)C(C)(C)C
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)(C)Cn1c2c(ccc(n2)c3c(nc([nH]3)C(C)(C)C)c4ccc(cc4)F)nc1N
SMILESOpenEye OEToolkits2.0.7CC(C)(C)Cn1c2c(ccc(n2)c3c(nc([nH]3)C(C)(C)C)c4ccc(cc4)F)nc1N

227344

數據於2024-11-13公開中

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