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06V

Summary
Name:6-ethyl-5-{(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
Formula:C21 H27 N5 O2
Formal charge:0
Formula weight:381.471 Da
Component type:NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n3c(c(C#CC(c1cc(cc(OC)c1)N2CCOCC2)C)c(nc3N)N)CC
SMILES_CANONICALCACTVS3.370CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(OC)cc(c2)N3CCOCC3
SMILESCACTVS3.370CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)N3CCOCC3
SMILES_CANONICALOpenEye OEToolkits1.7.2CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc(c2)OC)N3CCOCC3
SMILESOpenEye OEToolkits1.7.2CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)N3CCOCC3
InChIInChI1.03InChI=1S/C21H27N5O2/c1-4-19-18(20(22)25-21(23)24-19)6-5-14(2)15-11-16(13-17(12-15)27-3)26-7-9-28-10-8-26/h11-14H,4,7-10H2,1-3H3,(H4,22,23,24,25)/t14-/m0/s1
InChIKeyInChI1.03DNZHKQMESCYJCG-AWEZNQCLSA-N

217705

PDB entries from 2024-03-27

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