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Summary

Name:1-[4-({[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino}methyl)piperidin-1-yl]prop-2-en-1-one
Synonyms:Evobrutinib
Formula:C25 H27 N5 O2
Formal charge:0
Molecular weight:429.514 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-[4-({[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino}methyl)piperidin-1-yl]prop-2-en-1-one
OpenEye OEToolkits2.0.71-[4-[[[6-azanyl-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n1c(c(c(nc1)N)c2ccc(cc2)Oc3ccccc3)NCC4CCN(C(=O)[C@H]=C)CC4
InChIInChI1.03InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)
InChIKeyInChI1.03QUIWHXQETADMGN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Nc1ncnc(NCC2CCN(CC2)C(=O)C=C)c1c3ccc(Oc4ccccc4)cc3
SMILESCACTVS3.385Nc1ncnc(NCC2CCN(CC2)C(=O)C=C)c1c3ccc(Oc4ccccc4)cc3
SMILES_CANONICALOpenEye OEToolkits2.0.7C=CC(=O)N1CCC(CC1)CNc2c(c(ncn2)N)c3ccc(cc3)Oc4ccccc4
SMILESOpenEye OEToolkits2.0.7C=CC(=O)N1CCC(CC1)CNc2c(c(ncn2)N)c3ccc(cc3)Oc4ccccc4