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Summary

Name:2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide
Formula:C19 H18 Cl N5 O3 S
Formal charge:0
Molecular weight:431.896 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide
OpenEye OEToolkits1.7.62-[[4-(2-chloranyl-4,5-dimethoxy-phenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethyl-ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc3cc(OC)c(OC)cc3c1nc(nc2c1c(C#N)cn2)SCC(=O)N(C)C
InChIInChI1.03InChI=1S/C19H18ClN5O3S/c1-25(2)15(26)9-29-19-23-17(16-10(7-21)8-22-18(16)24-19)11-5-13(27-3)14(28-4)6-12(11)20/h5-6,8H,9H2,1-4H3,(H,22,23,24)
InChIKeyInChI1.03JLZNENFSPWZCAG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370COc1cc(Cl)c(cc1OC)c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23
SMILESCACTVS3.370COc1cc(Cl)c(cc1OC)c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23
SMILES_CANONICALOpenEye OEToolkits1.7.6CN(C)C(=O)CSc1nc(c2c(c[nH]c2n1)C#N)c3cc(c(cc3Cl)OC)OC
SMILESOpenEye OEToolkits1.7.6CN(C)C(=O)CSc1nc(c2c(c[nH]c2n1)C#N)c3cc(c(cc3Cl)OC)OC