JUA

(2~{S})-2,6-bis(azanyl)-~{N}-[3-[2-[[4-[(2,5-dimethoxyphenyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonylpropyl]hexanamide

Created:2023-08-09
Last modified:  2024-06-26

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Chemical Details

Formal Charge0
Atom Count76
Chiral Atom Count1
Bond Count78
Aromatic Bond Count18
2D diagram of JUA
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Chemical Component Summary

Name(2~{S})-2,6-bis(azanyl)-~{N}-[3-[2-[[4-[(2,5-dimethoxyphenyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonylpropyl]hexanamide
Systematic Name (OpenEye OEToolkits)(2~{S})-2,6-bis(azanyl)-~{N}-[3-[2-[[4-[(2,5-dimethoxyphenyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonylpropyl]hexanamide
FormulaC26 H36 N8 O5 S
Molecular Weight572.68
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COc1ccc(OC)c(Nc2ncnc(Nc3ccccc3[S](=O)(=O)CCCNC(=O)[CH](N)CCCCN)n2)c1
SMILESOpenEye OEToolkits2.0.7COc1ccc(c(c1)Nc2ncnc(n2)Nc3ccccc3S(=O)(=O)CCCNC(=O)C(CCCCN)N)OC
Canonical SMILESCACTVS3.385 COc1ccc(OC)c(Nc2ncnc(Nc3ccccc3[S](=O)(=O)CCCNC(=O)[C@@H](N)CCCCN)n2)c1
Canonical SMILESOpenEye OEToolkits2.0.7 COc1ccc(c(c1)Nc2ncnc(n2)Nc3ccccc3S(=O)(=O)CCCNC(=O)[C@H](CCCCN)N)OC
InChIInChI1.06 InChI=1S/C26H36N8O5S/c1-38-18-11-12-22(39-2)21(16-18)33-26-31-17-30-25(34-26)32-20-9-3-4-10-23(20)40(36,37)15-7-14-29-24(35)19(28)8-5-6-13-27/h3-4,9-12,16-17,19H,5-8,13-15,27-28H2,1-2H3,(H,29,35)(H2,30,31,32,33,34)/t19-/m0/s1
InChIKeyInChI1.06 DFDOZFPFRRTBOJ-IBGZPJMESA-N

Related Resource References

Resource NameReference
PubChem 171666079