ESW

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

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

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count0
Bond Count71
Aromatic Bond Count18
2D diagram of ESW
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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}-(2-phenylpropan-2-yl)ethanamide
Systematic Name (OpenEye OEToolkits)2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-(2-phenylpropan-2-yl)ethanamide
FormulaC28 H30 Cl N5 O3
Molecular Weight520.023
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)(NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5
SMILESOpenEye OEToolkits2.0.6CC(C)(c1ccccc1)NC(=O)CN2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl
Canonical SMILESCACTVS3.385 CC(C)(NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)(c1ccccc1)NC(=O)CN2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl
InChIInChI1.03 InChI=1S/C28H30ClN5O3/c1-28(2,20-6-4-3-5-7-20)33-24(35)17-34-16-19-9-8-18(14-22(19)26(34)36)25-23(29)15-30-27(32-25)31-21-10-12-37-13-11-21/h3-9,14-15,21H,10-13,16-17H2,1-2H3,(H,33,35)(H,30,31,32)
InChIKeyInChI1.03 OBEQPUMSPDLFGN-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4206693
PubChem 129077798
ChEMBL CHEMBL4206693