A1ERR

~{N}-[[5-[4-(6-azanyl-8-oxidanylidene-9-piperidin-4-yl-purin-7-yl)phenoxy]-2-fluoranyl-4-oxidanyl-phenyl]methyl]ethanamide

Created:2025-06-10
Last modified:  2025-09-24

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count0
Bond Count67
Aromatic Bond Count18
2D diagram of A1ERR
Toggle HydrogenToggle Labels

Chemical Component Summary

Name~{N}-[[5-[4-(6-azanyl-8-oxidanylidene-9-piperidin-4-yl-purin-7-yl)phenoxy]-2-fluoranyl-4-oxidanyl-phenyl]methyl]ethanamide
Systematic Name (OpenEye OEToolkits)~{N}-[[5-[4-(6-azanyl-8-oxidanylidene-9-piperidin-4-yl-purin-7-yl)phenoxy]-2-fluoranyl-4-oxidanyl-phenyl]methyl]ethanamide
FormulaC25 H26 F N7 O4
Molecular Weight507.517
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC(=O)NCc1cc(Oc2ccc(cc2)N3C(=O)N(C4CCNCC4)c5ncnc(N)c35)c(O)cc1F
SMILESOpenEye OEToolkits2.0.7CC(=O)NCc1cc(c(cc1F)O)Oc2ccc(cc2)N3c4c(ncnc4N(C3=O)C5CCNCC5)N
Canonical SMILESCACTVS3.385 CC(=O)NCc1cc(Oc2ccc(cc2)N3C(=O)N(C4CCNCC4)c5ncnc(N)c35)c(O)cc1F
Canonical SMILESOpenEye OEToolkits2.0.7 CC(=O)NCc1cc(c(cc1F)O)Oc2ccc(cc2)N3c4c(ncnc4N(C3=O)C5CCNCC5)N
InChIInChI1.06 InChI=1S/C25H26FN7O4/c1-14(34)29-12-15-10-21(20(35)11-19(15)26)37-18-4-2-16(3-5-18)32-22-23(27)30-13-31-24(22)33(25(32)36)17-6-8-28-9-7-17/h2-5,10-11,13,17,28,35H,6-9,12H2,1H3,(H,29,34)(H2,27,30,31)
InChIKeyInChI1.06 VWOWWIFCUUNYCT-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 176730653