5XH

~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide

Created: 2015-12-21
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count1
Bond Count72
Aromatic Bond Count16
2D diagram of 5XH
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Chemical Component Summary

Name~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide
FormulaC27 H34 N6 O2
Molecular Weight474.598
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN(C)CC=CC(=O)N1CCCC[CH](C1)n2c(NC(=O)c3ccnc(C)c3)nc4cccc(C)c24
SMILESOpenEye OEToolkits2.0.4Cc1cccc2c1n(c(n2)NC(=O)c3ccnc(c3)C)C4CCCCN(C4)C(=O)C=CCN(C)C
Canonical SMILESCACTVS3.385 CN(C)C/C=C/C(=O)N1CCCC[C@H](C1)n2c(NC(=O)c3ccnc(C)c3)nc4cccc(C)c24
Canonical SMILESOpenEye OEToolkits2.0.4 Cc1cccc2c1n(c(n2)NC(=O)c3ccnc(c3)C)[C@@H]4CCCCN(C4)C(=O)C=CCN(C)C
InChIInChI1.03 InChI=1S/C27H34N6O2/c1-19-9-7-11-23-25(19)33(27(29-23)30-26(35)21-13-14-28-20(2)17-21)22-10-5-6-16-32(18-22)24(34)12-8-15-31(3)4/h7-9,11-14,17,22H,5-6,10,15-16,18H2,1-4H3,(H,29,30,35)/b12-8+/t22-/m1/s1
InChIKeyInChI1.03 SKLAQDNYYXAFGK-QWDXWUACSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3960167
PubChem 72703989
ChEMBL CHEMBL3960167