2K5

N~4~-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-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 2K5
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Chemical Component Summary

NameN~4~-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
Systematic Name (OpenEye OEToolkits)N4-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-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(c1cc(cc(OC)c1)CCc2cc(nn2)Nc3nc(ncc3)NCc4onc(c4)C)C
SMILESCACTVS3.385COc1cc(CCc2[nH]nc(Nc3ccnc(NCc4onc(C)c4)n3)c2)cc(OC)c1
SMILESOpenEye OEToolkits1.7.6Cc1cc(on1)CNc2nccc(n2)Nc3cc([nH]n3)CCc4cc(cc(c4)OC)OC
Canonical SMILESCACTVS3.385 COc1cc(CCc2[nH]nc(Nc3ccnc(NCc4onc(C)c4)n3)c2)cc(OC)c1
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1cc(on1)CNc2nccc(n2)Nc3cc([nH]n3)CCc4cc(cc(c4)OC)OC
InChIInChI1.03 InChI=1S/C22H25N7O3/c1-14-8-19(32-29-14)13-24-22-23-7-6-20(26-22)25-21-11-16(27-28-21)5-4-15-9-17(30-2)12-18(10-15)31-3/h6-12H,4-5,13H2,1-3H3,(H3,23,24,25,26,27,28)
InChIKeyInChI1.03 AQHXGQTWGFVXTB-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2088096
PubChem 24774737
ChEMBL CHEMBL2088096