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SummaryGeometryRelated PDB entries

WCJ

Summary
Name:N-{4-[(5P)-4-amino-5-{3-fluoro-4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}-2-methylpropanamide
Formula:C28 H26 F N7 O2
Formal charge:0
Formula weight:511.55 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-{4-[(5P)-4-amino-5-{3-fluoro-4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}-2-methylpropanamide
OpenEye OEToolkits2.0.7~{N}-[4-[4-azanyl-5-[3-fluoranyl-4-(4-methylpyrimidin-2-yl)oxy-phenyl]-7-methyl-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methyl-propanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC(C)C(=O)Nc1ccc(cc1)c1c(c2c(N)ncnc2n1C)c1ccc(Oc2nc(C)ccn2)c(F)c1
InChIInChI1.06InChI=1S/C28H26FN7O2/c1-15(2)27(37)35-19-8-5-17(6-9-19)24-22(23-25(30)32-14-33-26(23)36(24)4)18-7-10-21(20(29)13-18)38-28-31-12-11-16(3)34-28/h5-15H,1-4H3,(H,35,37)(H2,30,32,33)
InChIKeyInChI1.06YMFWNWAYNXOSLG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)C(=O)Nc1ccc(cc1)c2n(C)c3ncnc(N)c3c2c4ccc(Oc5nccc(C)n5)c(F)c4
SMILESCACTVS3.385CC(C)C(=O)Nc1ccc(cc1)c2n(C)c3ncnc(N)c3c2c4ccc(Oc5nccc(C)n5)c(F)c4
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccnc(n1)Oc2ccc(cc2F)c3c4c(ncnc4n(c3c5ccc(cc5)NC(=O)C(C)C)C)N
SMILESOpenEye OEToolkits2.0.7Cc1ccnc(n1)Oc2ccc(cc2F)c3c4c(ncnc4n(c3c5ccc(cc5)NC(=O)C(C)C)C)N

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數據於2024-07-10公開中

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