2K7

N~4~-{3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine

Created:2013-11-14
Last modified:  2013-12-18

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count0
Bond Count60
Aromatic Bond Count22
2D diagram of 2K7

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Chemical Component Summary

NameN~4~-{3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
Systematic Name (OpenEye OEToolkits)N4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl]-N2-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
FormulaC22 H25 N7 O3
Molecular Weight435.479
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O(c1ccc(cc1OC)CCc2nnc(c2)Nc3nc(ncc3)NCc4onc(c4)C)C
SMILESCACTVS3.385COc1ccc(CCc2cc([nH]n2)Nc3ccnc(NCc4onc(C)c4)n3)cc1OC
SMILESOpenEye OEToolkits1.7.6Cc1cc(on1)CNc2nccc(n2)Nc3cc(n[nH]3)CCc4ccc(c(c4)OC)OC
Canonical SMILESCACTVS3.385 COc1ccc(CCc2cc([nH]n2)Nc3ccnc(NCc4onc(C)c4)n3)cc1OC
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1cc(on1)CNc2nccc(n2)Nc3cc(n[nH]3)CCc4ccc(c(c4)OC)OC
InChIInChI1.03 InChI=1S/C22H25N7O3/c1-14-10-17(32-29-14)13-24-22-23-9-8-20(26-22)25-21-12-16(27-28-21)6-4-15-5-7-18(30-2)19(11-15)31-3/h5,7-12H,4,6,13H2,1-3H3,(H3,23,24,25,26,27,28)
InChIKeyInChI1.03 YLSKPWFLSHNDEO-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 24775639
ChEMBL CHEMBL3109570