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SummaryGeometryRelated PDB entries

97B

Summary
Name:9-chloro-7-(2,6-difluorophenyl)-N-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-5H-pyrimido[5,4-d][2]benzazepin-2-amine
Formula:C30 H25 Cl F2 N6 O
Formal charge:0
Formula weight:559.009 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.049-chloro-7-(2,6-difluorophenyl)-N-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-5H-pyrimido[5,4-d][2]benzazepin-2-amine
OpenEye OEToolkits1.5.0[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(N1CCN(C)CC1)c6ccc(Nc4nc3c2ccc(Cl)cc2C(=NCc3cn4)c5c(F)cccc5F)cc6
SMILES_CANONICALCACTVS3.341CN1CCN(CC1)C(=O)c2ccc(Nc3ncc4CN=C(c5cc(Cl)ccc5c4n3)c6c(F)cccc6F)cc2
SMILESCACTVS3.341CN1CCN(CC1)C(=O)c2ccc(Nc3ncc4CN=C(c5cc(Cl)ccc5c4n3)c6c(F)cccc6F)cc2
SMILES_CANONICALOpenEye OEToolkits1.5.0CN1CCN(CC1)C(=O)c2ccc(cc2)Nc3ncc4c(n3)-c5ccc(cc5C(=NC4)c6c(cccc6F)F)Cl
SMILESOpenEye OEToolkits1.5.0CN1CCN(CC1)C(=O)c2ccc(cc2)Nc3ncc4c(n3)-c5ccc(cc5C(=NC4)c6c(cccc6F)F)Cl
InChIInChI1.03InChI=1S/C30H25ClF2N6O/c1-38-11-13-39(14-12-38)29(40)18-5-8-21(9-6-18)36-30-35-17-19-16-34-28(26-24(32)3-2-4-25(26)33)23-15-20(31)7-10-22(23)27(19)37-30/h2-10,15,17H,11-14,16H2,1H3,(H,35,36,37)
InChIKeyInChI1.03SEYRFEUDBMZPCH-UHFFFAOYSA-N

223532

數據於2024-08-07公開中

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