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Summary

Name:N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
Formula:C25 H27 Cl N6 O3
Formal charge:0
Molecular weight:494.973 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs11.02N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
OpenEye OEToolkits1.6.1N-[3-[5-chloro-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs11.02O=C(\C=C)Nc4cccc(Oc1nc(ncc1Cl)Nc2ccc(cc2OC)N3CCN(C)CC3)c4
SMILES_CANONICALCACTVS3.352COc1cc(ccc1Nc2ncc(Cl)c(Oc3cccc(NC(=O)C=C)c3)n2)N4CCN(C)CC4
SMILESCACTVS3.352COc1cc(ccc1Nc2ncc(Cl)c(Oc3cccc(NC(=O)C=C)c3)n2)N4CCN(C)CC4
SMILES_CANONICALOpenEye OEToolkits1.7.0CN1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)Oc4cccc(c4)NC(=O)C=C)Cl
SMILESOpenEye OEToolkits1.7.0CN1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)Oc4cccc(c4)NC(=O)C=C)Cl
InChIInChI1.03InChI=1S/C25H27ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)
InChIKeyInChI1.03ITTRLTNMFYIYPA-UHFFFAOYSA-N
171588
PDB entries from 2020-11-25