9JY

(2S)-3-[(3S)-1-(ethylsulfonyl)piperidin-3-yl]-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}propan-1-ol

Created:2017-05-16
Last modified:  2019-12-25

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count2
Bond Count66
Aromatic Bond Count16
2D diagram of 9JY

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Chemical Component Summary

Name(2S)-3-[(3S)-1-(ethylsulfonyl)piperidin-3-yl]-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}propan-1-ol
Systematic Name (OpenEye OEToolkits)(2~{S})-3-[(3~{S})-1-ethylsulfonylpiperidin-3-yl]-2-[[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]propan-1-ol
FormulaC23 H31 N5 O3 S
Molecular Weight457.589
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(S(=O)(=O)N1CCCC(C1)CC(Nc2c4n(ccn2)c(c3ccc(cc3)C)cn4)CO)C
SMILESCACTVS3.385CC[S](=O)(=O)N1CCC[CH](C[CH](CO)Nc2nccn3c(cnc23)c4ccc(C)cc4)C1
SMILESOpenEye OEToolkits2.0.6CCS(=O)(=O)N1CCCC(C1)CC(CO)Nc2c3ncc(n3ccn2)c4ccc(cc4)C
Canonical SMILESCACTVS3.385 CC[S](=O)(=O)N1CCC[C@@H](C[C@@H](CO)Nc2nccn3c(cnc23)c4ccc(C)cc4)C1
Canonical SMILESOpenEye OEToolkits2.0.6 CCS(=O)(=O)N1CCC[C@H](C1)C[C@@H](CO)Nc2c3ncc(n3ccn2)c4ccc(cc4)C
InChIInChI1.03 InChI=1S/C23H31N5O3S/c1-3-32(30,31)27-11-4-5-18(15-27)13-20(16-29)26-22-23-25-14-21(28(23)12-10-24-22)19-8-6-17(2)7-9-19/h6-10,12,14,18,20,29H,3-5,11,13,15-16H2,1-2H3,(H,24,26)/t18-,20-/m0/s1
InChIKeyInChI1.03 LSSLQEALPIQUKR-ICSRJNTNSA-N

Related Resource References

Resource NameReference
PubChem 145945970