L0G

2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-6-(MORPHOLIN-4-IUM-4-YLMETHYL)-1H-3,1-BENZIMIDAZOL-3-IUM

Created:2008-10-17
Last modified:  2011-06-04

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Chemical Details

Formal Charge2
Atom Count53
Chiral Atom Count0
Bond Count57
Aromatic Bond Count16
2D diagram of L0G

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Chemical Component Summary

Name2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-6-(MORPHOLIN-4-IUM-4-YLMETHYL)-1H-3,1-BENZIMIDAZOL-3-IUM
Systematic Name (OpenEye OEToolkits)1-cyclopropyl-3-[3-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]-1H-pyrazol-4-yl]urea
FormulaC19 H25 N7 O2
Molecular Weight383.448
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(NC1CC1)Nc2cnnc2c4[nH+]c3ccc(cc3n4)C[NH+]5CCOCC5
SMILESCACTVS3.341O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4cc(C[NH+]5CCOCC5)ccc4[nH+]3
SMILESOpenEye OEToolkits1.5.0c1cc2c(cc1C[NH+]3CCOCC3)[nH]c([nH+]2)c4c(c[nH]n4)NC(=O)NC5CC5
Canonical SMILESCACTVS3.341 O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4cc(C[NH+]5CCOCC5)ccc4[nH+]3
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc2c(cc1C[NH+]3CCOCC3)[nH]c([nH+]2)c4c(c[nH]n4)NC(=O)NC5CC5
InChIInChI1.03 InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)/p+2
InChIKeyInChI1.03 LOLPPWBBNUVNQZ-UHFFFAOYSA-P

Related Resource References

Resource NameReference
PubChem 135566362
CCDC/CSD AWIVIM