7AU

(4-{4-chloro-1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)methanol

Created:2016-09-26
Last modified:  2017-10-11

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count0
Bond Count60
Aromatic Bond Count22
2D diagram of 7AU

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Chemical Component Summary

Name(4-{4-chloro-1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)methanol
Systematic Name (OpenEye OEToolkits)[4-[4-chloranyl-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol
FormulaC25 H25 Cl N4 O
Molecular Weight432.945
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1CNCCN1c2ccc(cc2)c4n(C)c3c(c(ccn3)Cl)c4c5ccc(cc5)CO
SMILESCACTVS3.385Cn1c2nccc(Cl)c2c(c3ccc(CO)cc3)c1c4ccc(cc4)N5CCNCC5
SMILESOpenEye OEToolkits2.0.6Cn1c(c(c2c1nccc2Cl)c3ccc(cc3)CO)c4ccc(cc4)N5CCNCC5
Canonical SMILESCACTVS3.385 Cn1c2nccc(Cl)c2c(c3ccc(CO)cc3)c1c4ccc(cc4)N5CCNCC5
Canonical SMILESOpenEye OEToolkits2.0.6 Cn1c(c(c2c1nccc2Cl)c3ccc(cc3)CO)c4ccc(cc4)N5CCNCC5
InChIInChI1.03 InChI=1S/C25H25ClN4O/c1-29-24(19-6-8-20(9-7-19)30-14-12-27-13-15-30)22(18-4-2-17(16-31)3-5-18)23-21(26)10-11-28-25(23)29/h2-11,27,31H,12-16H2,1H3
InChIKeyInChI1.03 LGVBWTYRZTXNEO-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 53250611
ChEMBL CHEMBL4080621