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JL2

Summary
Name:3-[3-[2-[(3,4,5-trimethoxyphenyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile
Formula:C24 H23 N5 O3
Formal charge:0
Formula weight:429.471 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.73-[3-[2-[(3,4,5-trimethoxyphenyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C24H23N5O3/c1-30-20-13-18(14-21(31-2)22(20)32-3)27-24-26-15-17-9-11-29(23(17)28-24)19-8-4-6-16(12-19)7-5-10-25/h4,6,8-9,11-15H,5,7H2,1-3H3,(H,26,27,28)
InChIKeyInChI1.03KKVZKYOBQGDKIB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc(Nc2ncc3ccn(c4cccc(CCC#N)c4)c3n2)cc(OC)c1OC
SMILESCACTVS3.385COc1cc(Nc2ncc3ccn(c4cccc(CCC#N)c4)c3n2)cc(OC)c1OC
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1cc(cc(c1OC)OC)Nc2ncc3ccn(c3n2)c4cccc(c4)CCC#N
SMILESOpenEye OEToolkits2.0.7COc1cc(cc(c1OC)OC)Nc2ncc3ccn(c3n2)c4cccc(c4)CCC#N

217705

PDB entries from 2024-03-27

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