03Q

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Summary

Name:2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}ethanol
Formula:C22 H19 Cl F3 N5 O3
Formal charge:0
Molecular weight:493.866 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}ethanol
OpenEye OEToolkits1.7.02-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c4cc(Oc1ncc(cc1Cl)Nc2ncnc3c2n(cc3)CCOCCO)ccc4
SMILES_CANONICALCACTVS3.370OCCOCCn1ccc2ncnc(Nc3cnc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12
SMILESCACTVS3.370OCCOCCn1ccc2ncnc(Nc3cnc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12
SMILES_CANONICALOpenEye OEToolkits1.7.0c1cc(cc(c1)Oc2c(cc(cn2)Nc3c4c(ccn4CCOCCO)ncn3)Cl)C(F)(F)F
SMILESOpenEye OEToolkits1.7.0c1cc(cc(c1)Oc2c(cc(cn2)Nc3c4c(ccn4CCOCCO)ncn3)Cl)C(F)(F)F
InChIInChI1.03InChI=1S/C22H19ClF3N5O3/c23-17-11-15(12-27-21(17)34-16-3-1-2-14(10-16)22(24,25)26)30-20-19-18(28-13-29-20)4-5-31(19)6-8-33-9-7-32/h1-5,10-13,32H,6-9H2,(H,28,29,30)
InChIKeyInChI1.03XPUIECRALWERTL-UHFFFAOYSA-N
167327
PDB entries from 2020-08-05