QK5

(3-{(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl}-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)acetonitrile

Created:2011-02-01
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count1
Bond Count63
Aromatic Bond Count27
2D diagram of QK5

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Chemical Component Summary

Name(3-{(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl}-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)acetonitrile
Systematic Name (OpenEye OEToolkits)2-[3-[(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methyl-pyrrolo[2,3-b]pyridin-1-yl]ethanenitrile
FormulaC27 H24 N6 S
Molecular Weight464.585
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N#CCn2c1ncccc1c(c2C)C6CCCN(c3nccc(n3)c5sc4ccccc4c5)C6
SMILESCACTVS3.370Cc1n(CC#N)c2ncccc2c1[CH]3CCCN(C3)c4nccc(n4)c5sc6ccccc6c5
SMILESOpenEye OEToolkits1.7.0Cc1c(c2cccnc2n1CC#N)C3CCCN(C3)c4nccc(n4)c5cc6ccccc6s5
Canonical SMILESCACTVS3.370 Cc1n(CC#N)c2ncccc2c1[C@H]3CCCN(C3)c4nccc(n4)c5sc6ccccc6c5
Canonical SMILESOpenEye OEToolkits1.7.0 Cc1c(c2cccnc2n1CC#N)[C@H]3CCCN(C3)c4nccc(n4)c5cc6ccccc6s5
InChIInChI1.03 InChI=1S/C27H24N6S/c1-18-25(21-8-4-12-29-26(21)33(18)15-11-28)20-7-5-14-32(17-20)27-30-13-10-22(31-27)24-16-19-6-2-3-9-23(19)34-24/h2-4,6,8-10,12-13,16,20H,5,7,14-15,17H2,1H3/t20-/m0/s1
InChIKeyInChI1.03 OZRJTNXVIRAQAD-FQEVSTJZSA-N

Related Resource References

Resource NameReference
PubChem 51000424