ER8

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

Created: 2018-04-11
Last modified:  2018-05-30

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count0
Bond Count63
Aromatic Bond Count12
2D diagram of ER8
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Chemical Component Summary

Name~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]ethanamide
Systematic Name (OpenEye OEToolkits)~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]ethanamide
FormulaC23 H28 Cl N5 O3
Molecular Weight457.953
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl
SMILESOpenEye OEToolkits2.0.6CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)c3c(cnc(n3)NC4CCOCC4)Cl
Canonical SMILESCACTVS3.385 CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)c3c(cnc(n3)NC4CCOCC4)Cl
InChIInChI1.03 InChI=1S/C23H28ClN5O3/c1-23(2,3)28-19(30)13-29-12-15-5-4-14(10-17(15)21(29)31)20-18(24)11-25-22(27-20)26-16-6-8-32-9-7-16/h4-5,10-11,16H,6-9,12-13H2,1-3H3,(H,28,30)(H,25,26,27)
InChIKeyInChI1.03 ZREYQWDDINYDOY-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4215376
PubChem 129053305
ChEMBL CHEMBL4215376