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W2W

Summary
Name:7-(1-cyclopropylpyrazol-4-yl)-2-[[2-fluoranyl-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]amino]-3-methyl-pyrido[1,2-a]pyrimidin-4-one
Formula:C26 H28 F N7 O3 S
Formal charge:0
Formula weight:537.609 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.77-(1-cyclopropylpyrazol-4-yl)-2-[[2-fluoranyl-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]amino]-3-methyl-pyrido[1,2-a]pyrimidin-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C26H28FN7O3S/c1-17-25(29-23-7-6-21(13-22(23)27)38(36,37)32-11-9-31(2)10-12-32)30-24-8-3-18(15-33(24)26(17)35)19-14-28-34(16-19)20-4-5-20/h3,6-8,13-16,20,29H,4-5,9-12H2,1-2H3
InChIKeyInChI1.06JYTISQGEFSHUIR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)[S](=O)(=O)c2ccc(NC3=C(C)C(=O)N4C=C(C=CC4=N3)c5cnn(c5)C6CC6)c(F)c2
SMILESCACTVS3.385CN1CCN(CC1)[S](=O)(=O)c2ccc(NC3=C(C)C(=O)N4C=C(C=CC4=N3)c5cnn(c5)C6CC6)c(F)c2
SMILES_CANONICALOpenEye OEToolkits2.0.7CC1=C(N=C2C=CC(=CN2C1=O)c3cnn(c3)C4CC4)Nc5ccc(cc5F)S(=O)(=O)N6CCN(CC6)C
SMILESOpenEye OEToolkits2.0.7CC1=C(N=C2C=CC(=CN2C1=O)c3cnn(c3)C4CC4)Nc5ccc(cc5F)S(=O)(=O)N6CCN(CC6)C

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PDB entries from 2024-06-12

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