EOR

2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine

Created: 2020-01-17
Last modified:  2021-01-13

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count0
Bond Count64
Aromatic Bond Count16
2D diagram of EOR
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Chemical Component Summary

Name2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
Systematic Name (OpenEye OEToolkits)2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
FormulaC22 H30 N6 O2 S
Molecular Weight442.578
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN(C)c1cc2OCOc2cc1Sc3nc4c(N)nccc4n3CCNCC(C)(C)C
SMILESOpenEye OEToolkits2.0.7CC(C)(C)CNCCn1c2ccnc(c2nc1Sc3cc4c(cc3N(C)C)OCO4)N
Canonical SMILESCACTVS3.385 CN(C)c1cc2OCOc2cc1Sc3nc4c(N)nccc4n3CCNCC(C)(C)C
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)(C)CNCCn1c2ccnc(c2nc1Sc3cc4c(cc3N(C)C)OCO4)N
InChIInChI1.03 InChI=1S/C22H30N6O2S/c1-22(2,3)12-24-8-9-28-14-6-7-25-20(23)19(14)26-21(28)31-18-11-17-16(29-13-30-17)10-15(18)27(4)5/h6-7,10-11,24H,8-9,12-13H2,1-5H3,(H2,23,25)
InChIKeyInChI1.03 RVJIQAYFTOPTKK-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2419346
PubChem 44156921
ChEMBL CHEMBL2419346