ERW

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

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

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count0
Bond Count66
Aromatic Bond Count12
2D diagram of ERW
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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]-~{N}-methyl-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]-~{N}-methyl-ethanamide
FormulaC24 H30 Cl N5 O3
Molecular Weight471.98
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN(C(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)C(C)(C)C
SMILESOpenEye OEToolkits2.0.6CC(C)(C)N(C)C(=O)CN1Cc2ccc(cc2C1=O)c3c(cnc(n3)NC4CCOCC4)Cl
Canonical SMILESCACTVS3.385 CN(C(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)C(C)(C)C
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)(C)N(C)C(=O)CN1Cc2ccc(cc2C1=O)c3c(cnc(n3)NC4CCOCC4)Cl
InChIInChI1.03 InChI=1S/C24H30ClN5O3/c1-24(2,3)29(4)20(31)14-30-13-16-6-5-15(11-18(16)22(30)32)21-19(25)12-26-23(28-21)27-17-7-9-33-10-8-17/h5-6,11-12,17H,7-10,13-14H2,1-4H3,(H,26,27,28)
InChIKeyInChI1.03 GDENZVFEXVRWNZ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4210682
PubChem 129053289
ChEMBL CHEMBL4210682