2M2

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

Created:2013-12-02
Last modified:  2013-12-18

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count0
Bond Count52
Aromatic Bond Count22
2D diagram of 2M2

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Chemical Component Summary

NameN~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
Systematic Name (OpenEye OEToolkits)N2-[(3-methyl-1,2-oxazol-5-yl)methyl]-N4-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
FormulaC20 H21 N7 O
Molecular Weight375.427
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n1oc(cc1C)CNc4nc(Nc2nnc(c2)CCc3ccccc3)ccn4
SMILESCACTVS3.385Cc1cc(CNc2nccc(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1
SMILESOpenEye OEToolkits1.7.6Cc1cc(on1)CNc2nccc(n2)Nc3cc([nH]n3)CCc4ccccc4
Canonical SMILESCACTVS3.385 Cc1cc(CNc2nccc(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1cc(on1)CNc2nccc(n2)Nc3cc([nH]n3)CCc4ccccc4
InChIInChI1.03 InChI=1S/C20H21N7O/c1-14-11-17(28-27-14)13-22-20-21-10-9-18(24-20)23-19-12-16(25-26-19)8-7-15-5-3-2-4-6-15/h2-6,9-12H,7-8,13H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyInChI1.03 ZWCOUICPAQBKJI-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2088100
PubChem 60154330
ChEMBL CHEMBL2088100