UNQ

5-{6-[(trans-4-aminocyclohexyl)amino]pyrazin-2-yl}-1-benzofuran-2-carboxylic acid

Created:2011-03-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count0
Bond Count49
Aromatic Bond Count17
2D diagram of UNQ

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Chemical Component Summary

Name5-{6-[(trans-4-aminocyclohexyl)amino]pyrazin-2-yl}-1-benzofuran-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)5-[6-[(4-azanylcyclohexyl)amino]pyrazin-2-yl]-1-benzofuran-2-carboxylic acid
FormulaC19 H20 N4 O3
Molecular Weight352.387
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c2oc1ccc(cc1c2)c4nc(NC3CCC(N)CC3)cnc4
SMILESCACTVS3.370N[CH]1CC[CH](CC1)Nc2cncc(n2)c3ccc4oc(cc4c3)C(O)=O
SMILESOpenEye OEToolkits1.7.0c1cc2c(cc1c3cncc(n3)NC4CCC(CC4)N)cc(o2)C(=O)O
Canonical SMILESCACTVS3.370 N[C@H]1CC[C@@H](CC1)Nc2cncc(n2)c3ccc4oc(cc4c3)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.0 c1cc2c(cc1c3cncc(n3)NC4CCC(CC4)N)cc(o2)C(=O)O
InChIInChI1.03 InChI=1S/C19H20N4O3/c20-13-2-4-14(5-3-13)22-18-10-21-9-15(23-18)11-1-6-16-12(7-11)8-17(26-16)19(24)25/h1,6-10,13-14H,2-5,20H2,(H,22,23)(H,24,25)/t13-,14-
InChIKeyInChI1.03 SEAHTYRLTWEUCM-HDJSIYSDSA-N