LKT

2-chloranyl-6-[(3~{S})-3-[(1~{S})-2-cyano-1-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzenecarbonitrile

Created:2019-08-21
Last modified:  2020-04-29

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count2
Bond Count55
Aromatic Bond Count21
2D diagram of LKT
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Chemical Component Summary

Name2-chloranyl-6-[(3~{S})-3-[(1~{S})-2-cyano-1-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzenecarbonitrile
Systematic Name (OpenEye OEToolkits)2-chloranyl-6-[(3~{S})-3-[(1~{S})-2-cyano-1-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzenecarbonitrile
FormulaC23 H19 Cl N8
Molecular Weight442.904
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Clc1cccc(N2CC[CH](C2)[CH](CC#N)n3cc(cn3)c4ncnc5[nH]ccc45)c1C#N
SMILESOpenEye OEToolkits2.0.7c1cc(c(c(c1)Cl)C#N)N2CCC(C2)C(CC#N)n3cc(cn3)c4c5cc[nH]c5ncn4
Canonical SMILESCACTVS3.385 Clc1cccc(N2CC[C@@H](C2)[C@H](CC#N)n3cc(cn3)c4ncnc5[nH]ccc45)c1C#N
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(c(c(c1)Cl)C#N)N2CC[C@@H](C2)[C@H](CC#N)n3cc(cn3)c4c5cc[nH]c5ncn4
InChIInChI1.03 InChI=1S/C23H19ClN8/c24-19-2-1-3-21(18(19)10-26)31-9-6-15(12-31)20(4-7-25)32-13-16(11-30-32)22-17-5-8-27-23(17)29-14-28-22/h1-3,5,8,11,13-15,20H,4,6,9,12H2,(H,27,28,29)/t15-,20-/m0/s1
InChIKeyInChI1.03 BKUZTJNOISYCFG-YWZLYKJASA-N

Related Resource References

Resource NameReference
PubChem 59589095