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5FO

Summary
Name:6-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one
Formula:C20 H27 F N4 O4 S
Formal charge:0
Formula weight:438.516 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one
OpenEye OEToolkits1.7.24-ethyl-5-fluoranyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxy-phenyl]-1H-pyrimidin-6-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(c2cc(C1=NC(=C(F)C(=O)N1)CC)c(OCCC)cc2)N3CCN(C)CC3
InChIInChI1.03InChI=1S/C20H27FN4O4S/c1-4-12-29-17-7-6-14(30(27,28)25-10-8-24(3)9-11-25)13-15(17)19-22-16(5-2)18(21)20(26)23-19/h6-7,13H,4-5,8-12H2,1-3H3,(H,22,23,26)
InChIKeyInChI1.03MMOIQVJIHPNAIU-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370CCCOc1ccc(cc1C2=NC(=C(F)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3
SMILESCACTVS3.370CCCOc1ccc(cc1C2=NC(=C(F)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3
SMILES_CANONICALOpenEye OEToolkits1.7.2CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)F)CC)S(=O)(=O)N3CCN(CC3)C
SMILESOpenEye OEToolkits1.7.2CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)F)CC)S(=O)(=O)N3CCN(CC3)C

218853

PDB entries from 2024-04-24

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