EVQ

2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]ethanamide

Created: 2018-04-25
Last modified:  2018-05-30

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count1
Bond Count72
Aromatic Bond Count18
2D diagram of EVQ
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Chemical Component Summary

Name2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]ethanamide
Systematic Name (OpenEye OEToolkits)2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]ethanamide
FormulaC28 H30 Cl N5 O4
Molecular Weight536.022
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1cccc(c1)[CH](C)NC(=O)CN2Cc3ccc(cc3C2=O)c4nc(NC5CCOCC5)ncc4Cl
SMILESOpenEye OEToolkits2.0.6CC(c1cccc(c1)OC)NC(=O)CN2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl
Canonical SMILESCACTVS3.385 COc1cccc(c1)[C@@H](C)NC(=O)CN2Cc3ccc(cc3C2=O)c4nc(NC5CCOCC5)ncc4Cl
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@H](c1cccc(c1)OC)NC(=O)CN2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl
InChIInChI1.03 InChI=1S/C28H30ClN5O4/c1-17(18-4-3-5-22(12-18)37-2)31-25(35)16-34-15-20-7-6-19(13-23(20)27(34)36)26-24(29)14-30-28(33-26)32-21-8-10-38-11-9-21/h3-7,12-14,17,21H,8-11,15-16H2,1-2H3,(H,31,35)(H,30,32,33)/t17-/m1/s1
InChIKeyInChI1.03 OWNMUXCNXXWVMJ-QGZVFWFLSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4207147
PubChem 129077995
ChEMBL CHEMBL4207147