A1AB7

N-[1,5-dimethyl-4-(2-{[(2M)-2'-(piperazin-1-yl)[2,4'-bipyridin]-3-yl]oxy}ethyl)-1H-pyrazole-3-carbonyl]glycine

Created:2024-01-09
Last modified:  2024-07-17

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count0
Bond Count67
Aromatic Bond Count17
2D diagram of A1AB7

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Chemical Component Summary

NameN-[1,5-dimethyl-4-(2-{[(2M)-2'-(piperazin-1-yl)[2,4'-bipyridin]-3-yl]oxy}ethyl)-1H-pyrazole-3-carbonyl]glycine
Systematic Name (OpenEye OEToolkits)2-[[1,5-dimethyl-4-[2-[2-(2-piperazin-1-ylpyridin-4-yl)pyridin-3-yl]oxyethyl]pyrazol-3-yl]carbonylamino]ethanoic acid
FormulaC24 H29 N7 O4
Molecular Weight479.532
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NCC(=O)O)c1nn(C)c(C)c1CCOc1cccnc1c1ccnc(c1)N1CCNCC1
SMILESCACTVS3.385Cn1nc(C(=O)NCC(O)=O)c(CCOc2cccnc2c3ccnc(c3)N4CCNCC4)c1C
SMILESOpenEye OEToolkits2.0.7Cc1c(c(nn1C)C(=O)NCC(=O)O)CCOc2cccnc2c3ccnc(c3)N4CCNCC4
Canonical SMILESCACTVS3.385 Cn1nc(C(=O)NCC(O)=O)c(CCOc2cccnc2c3ccnc(c3)N4CCNCC4)c1C
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(c(nn1C)C(=O)NCC(=O)O)CCOc2cccnc2c3ccnc(c3)N4CCNCC4
InChIInChI1.06 InChI=1S/C24H29N7O4/c1-16-18(23(29-30(16)2)24(34)28-15-21(32)33)6-13-35-19-4-3-7-27-22(19)17-5-8-26-20(14-17)31-11-9-25-10-12-31/h3-5,7-8,14,25H,6,9-13,15H2,1-2H3,(H,28,34)(H,32,33)
InChIKeyInChI1.06 DIEPVGQTGONRKV-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 171716259