7J2

(4S)-3-[2-({(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl}amino)pyrimidin-4-yl]-4-(propan-2-yl)-1,3-oxazolidin-2-one

Created: 2016-10-31
Last modified:  2017-01-25

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count2
Bond Count60
Aromatic Bond Count18
2D diagram of 7J2
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Chemical Component Summary

Name(4S)-3-[2-({(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl}amino)pyrimidin-4-yl]-4-(propan-2-yl)-1,3-oxazolidin-2-one
Systematic Name (OpenEye OEToolkits)(4~{S})-3-[2-[[(1~{S})-1-[5-(4-fluoranyl-3-methyl-phenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
FormulaC23 H25 F N6 O2
Molecular Weight436.482
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1(ccc(F)c(C)c1)c2cnc(nc2)C(C)Nc4nccc(N3C(OCC3C(C)C)=O)n4
SMILESCACTVS3.385CC(C)[CH]1COC(=O)N1c2ccnc(N[CH](C)c3ncc(cn3)c4ccc(F)c(C)c4)n2
SMILESOpenEye OEToolkits2.0.6Cc1cc(ccc1F)c2cnc(nc2)C(C)Nc3nccc(n3)N4C(COC4=O)C(C)C
Canonical SMILESCACTVS3.385 CC(C)[C@H]1COC(=O)N1c2ccnc(N[C@@H](C)c3ncc(cn3)c4ccc(F)c(C)c4)n2
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1cc(ccc1F)c2cnc(nc2)[C@H](C)Nc3nccc(n3)N4[C@H](COC4=O)C(C)C
InChIInChI1.03 InChI=1S/C23H25FN6O2/c1-13(2)19-12-32-23(31)30(19)20-7-8-25-22(29-20)28-15(4)21-26-10-17(11-27-21)16-5-6-18(24)14(3)9-16/h5-11,13,15,19H,12H2,1-4H3,(H,25,28,29)/t15-,19+/m0/s1
InChIKeyInChI1.03 JDCYIMQAIKEACU-HNAYVOBHSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4169151
PubChem 71542286
ChEMBL CHEMBL4169151