DWD

(4S)-2'-(2-methylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine

Created:2012-07-03
Last modified:  2012-09-07

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count1
Bond Count56
Aromatic Bond Count18
2D diagram of DWD

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Chemical Component Summary

Name(4S)-2'-(2-methylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine
Systematic Name (OpenEye OEToolkits)(4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-yl-spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
FormulaC23 H22 N4 O3
Molecular Weight402.446
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O4c2ccc(c1cncnc1)cc2C3(N=C(OC3)N)c5c4ccc(OCC(C)C)c5
SMILESCACTVS3.370CC(C)COc1ccc2Oc3ccc(cc3[C]4(COC(=N4)N)c2c1)c5cncnc5
SMILESOpenEye OEToolkits1.7.6CC(C)COc1ccc2c(c1)C3(COC(=N3)N)c4cc(ccc4O2)c5cncnc5
Canonical SMILESCACTVS3.370 CC(C)COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cncnc5
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)COc1ccc2c(c1)[C@]3(COC(=N3)N)c4cc(ccc4O2)c5cncnc5
InChIInChI1.03 InChI=1S/C23H22N4O3/c1-14(2)11-28-17-4-6-21-19(8-17)23(12-29-22(24)27-23)18-7-15(3-5-20(18)30-21)16-9-25-13-26-10-16/h3-10,13-14H,11-12H2,1-2H3,(H2,24,27)/t23-/m0/s1
InChIKeyInChI1.03 JWSHQJYDXNPIKG-QHCPKHFHSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2177343
PubChem 45256294
ChEMBL CHEMBL2177343