JNI

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Summary

Name:~{N}4-(phenylmethyl)-~{N}4-[2-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]phenyl]pyrimidine-2,4-diamine
Formula:C31 H30 N8
Formal charge:0
Molecular weight:514.624 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6~{N}4-(phenylmethyl)-~{N}4-[2-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]phenyl]pyrimidine-2,4-diamine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C31H30N8/c32-30-34-14-13-29(37-30)39(22-23-7-2-1-3-8-23)28-12-5-4-11-27(28)25-10-6-9-24(19-25)26-20-35-31(36-21-26)38-17-15-33-16-18-38/h1-14,19-21,33H,15-18,22H2,(H2,32,34,37)
InChIKeyInChI1.03FRBABIFCTILEGV-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Nc1nccc(n1)N(Cc2ccccc2)c3ccccc3c4cccc(c4)c5cnc(nc5)N6CCNCC6
SMILESCACTVS3.385Nc1nccc(n1)N(Cc2ccccc2)c3ccccc3c4cccc(c4)c5cnc(nc5)N6CCNCC6
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(cc1)CN(c2ccccc2c3cccc(c3)c4cnc(nc4)N5CCNCC5)c6ccnc(n6)N
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)CN(c2ccccc2c3cccc(c3)c4cnc(nc4)N5CCNCC5)c6ccnc(n6)N