X21

tert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate

Created: 2013-09-06
Last modified:  2013-12-04

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count0
Bond Count66
Aromatic Bond Count26
2D diagram of X21
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Chemical Component Summary

Nametert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
Systematic Name (OpenEye OEToolkits)tert-butyl 6-[[2-chloranyl-4-(3-methylimidazol-4-yl)phenyl]amino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
FormulaC26 H26 Cl N7 O2
Molecular Weight503.983
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Clc2cc(c1cncn1C)ccc2Nc5ncc4c(n(c(c3cn(nc3)C)c4)C(=O)OC(C)(C)C)c5
SMILESCACTVS3.385Cn1cc(cn1)c2cc3cnc(Nc4ccc(cc4Cl)c5cncn5C)cc3n2C(=O)OC(C)(C)C
SMILESOpenEye OEToolkits1.7.6CC(C)(C)OC(=O)n1c2cc(ncc2cc1c3cnn(c3)C)Nc4ccc(cc4Cl)c5cncn5C
Canonical SMILESCACTVS3.385 Cn1cc(cn1)c2cc3cnc(Nc4ccc(cc4Cl)c5cncn5C)cc3n2C(=O)OC(C)(C)C
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)(C)OC(=O)n1c2cc(ncc2cc1c3cnn(c3)C)Nc4ccc(cc4Cl)c5cncn5C
InChIInChI1.03 InChI=1S/C26H26ClN7O2/c1-26(2,3)36-25(35)34-21(18-12-30-33(5)14-18)9-17-11-29-24(10-22(17)34)31-20-7-6-16(8-19(20)27)23-13-28-15-32(23)4/h6-15H,1-5H3,(H,29,31)
InChIKeyInChI1.03 BXKNUXDLZJPPBO-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3109945
PubChem 66547425
ChEMBL CHEMBL3109945