4ZG

N~2~-[2-methyl-2-(methylsulfonyl)propyl]-N~4~-[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]pyrimidine-2,4-diamine

Created:2015-07-01
Last modified:  2015-10-28

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count0
Bond Count58
Aromatic Bond Count16
2D diagram of 4ZG

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Chemical Component Summary

NameN~2~-[2-methyl-2-(methylsulfonyl)propyl]-N~4~-[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]pyrimidine-2,4-diamine
Systematic Name (OpenEye OEToolkits)N2-(2-methyl-2-methylsulfonyl-propyl)-N4-(2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-yl)pyrimidine-2,4-diamine
FormulaC19 H27 N7 O2 S
Molecular Weight417.528
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)NCC(C)(C)S(=O)(=O)C
SMILESCACTVS3.385CC(C)n1c(C)nc2cnc(Nc3ccnc(NCC(C)(C)[S](C)(=O)=O)n3)cc12
SMILESOpenEye OEToolkits1.9.2Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)NCC(C)(C)S(=O)(=O)C
Canonical SMILESCACTVS3.385 CC(C)n1c(C)nc2cnc(Nc3ccnc(NCC(C)(C)[S](C)(=O)=O)n3)cc12
Canonical SMILESOpenEye OEToolkits1.9.2 Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)NCC(C)(C)S(=O)(=O)C
InChIInChI1.03 InChI=1S/C19H27N7O2S/c1-12(2)26-13(3)23-14-10-21-17(9-15(14)26)24-16-7-8-20-18(25-16)22-11-19(4,5)29(6,27)28/h7-10,12H,11H2,1-6H3,(H2,20,21,22,24,25)
InChIKeyInChI1.03 FYQBREXHKBTBID-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 90183696
ChEMBL CHEMBL3735782