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Summary

Name:6-ethyl-5-{(3S)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
Formula:C22 H23 N5 O
Formal charge:0
Molecular weight:373.451 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-ethyl-5-{(3S)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
OpenEye OEToolkits1.7.26-ethyl-5-[(3S)-3-(3-methoxy-5-pyridin-4-yl-phenyl)but-1-ynyl]pyrimidine-2,4-diamine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n3c(c(C#CC(c2cc(c1ccncc1)cc(OC)c2)C)c(nc3N)N)CC
InChIInChI1.03InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)/t14-/m1/s1
InChIKeyInChI1.03KEPLBUUTAQCZOE-CQSZACIVSA-N
SMILES_CANONICALCACTVS3.370CCc1nc(N)nc(N)c1C#C[C@@H](C)c2cc(OC)cc(c2)c3ccncc3
SMILESCACTVS3.370CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)c3ccncc3
SMILES_CANONICALOpenEye OEToolkits1.7.2CCc1c(c(nc(n1)N)N)C#C[C@@H](C)c2cc(cc(c2)OC)c3ccncc3
SMILESOpenEye OEToolkits1.7.2CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)c3ccncc3