68J

N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide

Created: 2016-02-17
Last modified:  2016-03-30

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Chemical Details

Formal Charge0
Atom Count83
Chiral Atom Count0
Bond Count87
Aromatic Bond Count23
2D diagram of 68J
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Chemical Component Summary

NameN-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide
Systematic Name (OpenEye OEToolkits)~{N}-[1-[3-[2-[2-azanyl-3-[3-(3,3-dimethylbutylamino)-3-oxidanylidene-propyl]quinolin-6-yl]phenyl]prop-2-ynyl]cyclopropyl]-4-fluoranyl-benzamide
FormulaC37 H39 F N4 O2
Molecular Weight590.73
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3C#CCC4(CC4)NC(=O)c5ccc(cc5)F
SMILESCACTVS3.385CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3C#CCC4(CC4)NC(=O)c5ccc(F)cc5
SMILESOpenEye OEToolkits2.0.4CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3C#CCC4(CC4)NC(=O)c5ccc(cc5)F
Canonical SMILESCACTVS3.385 CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3C#CCC4(CC4)NC(=O)c5ccc(F)cc5
Canonical SMILESOpenEye OEToolkits2.0.4 CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3C#CCC4(CC4)NC(=O)c5ccc(cc5)F
InChIInChI1.03 InChI=1S/C37H39FN4O2/c1-36(2,3)21-22-40-33(43)17-13-28-24-29-23-27(12-16-32(29)41-34(28)39)31-9-5-4-7-25(31)8-6-18-37(19-20-37)42-35(44)26-10-14-30(38)15-11-26/h4-5,7,9-12,14-16,23-24H,13,17-22H2,1-3H3,(H2,39,41)(H,40,43)(H,42,44)
InChIKeyInChI1.03 QLQWEADMFLXRFH-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3808441
PubChem 118797904
ChEMBL CHEMBL3808441