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SummaryGeometryRelated PDB entries

K11

Summary
Name:N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
Formula:C28 H20 F3 N7 O
Formal charge:0
Formula weight:527.5 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
OpenEye OEToolkits1.5.0N-[4-[3-(2-methylaminopyrimidin-4-yl)pyridin-2-yl]oxynaphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04FC(F)(F)c6cc1c(nc(n1)Nc5c2ccccc2c(Oc4ncccc4c3nc(ncc3)NC)cc5)cc6
SMILES_CANONICALCACTVS3.341CNc1nccc(n1)c2cccnc2Oc3ccc(Nc4[nH]c5cc(ccc5n4)C(F)(F)F)c6ccccc36
SMILESCACTVS3.341CNc1nccc(n1)c2cccnc2Oc3ccc(Nc4[nH]c5cc(ccc5n4)C(F)(F)F)c6ccccc36
SMILES_CANONICALOpenEye OEToolkits1.5.0CNc1nccc(n1)c2cccnc2Oc3ccc(c4c3cccc4)Nc5[nH]c6cc(ccc6n5)C(F)(F)F
SMILESOpenEye OEToolkits1.5.0CNc1nccc(n1)c2cccnc2Oc3ccc(c4c3cccc4)Nc5[nH]c6cc(ccc6n5)C(F)(F)F
InChIInChI1.03InChI=1S/C28H20F3N7O/c1-32-26-34-14-12-21(35-26)19-7-4-13-33-25(19)39-24-11-10-20(17-5-2-3-6-18(17)24)36-27-37-22-9-8-16(28(29,30)31)15-23(22)38-27/h2-15H,1H3,(H,32,34,35)(H2,36,37,38)
InChIKeyInChI1.03VIHXUAKPZPXVSW-UHFFFAOYSA-N

223532

數據於2024-08-07公開中

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