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MFQ

Summary
Name:((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2S)-3-(DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)ACETONITRILE
Formula:C24 H27 Br N6 O2
Formal charge:0
Formula weight:511.414 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04[(2-bromo-4-methylphenyl){6-[(4-{[(2S)-3-(dimethylamino)-2-hydroxypropyl]oxy}phenyl)amino]pyrimidin-4-yl}amino]acetonitrile
OpenEye OEToolkits1.5.02-[(2-bromo-4-methyl-phenyl)-[6-[[4-[(2S)-3-dimethylamino-2-hydroxy-propoxy]phenyl]amino]pyrimidin-4-yl]amino]ethanenitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Brc1cc(ccc1N(c3ncnc(Nc2ccc(OCC(O)CN(C)C)cc2)c3)CC#N)C
SMILES_CANONICALCACTVS3.341CN(C)C[C@H](O)COc1ccc(Nc2cc(ncn2)N(CC#N)c3ccc(C)cc3Br)cc1
SMILESCACTVS3.341CN(C)C[CH](O)COc1ccc(Nc2cc(ncn2)N(CC#N)c3ccc(C)cc3Br)cc1
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1ccc(c(c1)Br)N(CC#N)c2cc(ncn2)Nc3ccc(cc3)OC[C@H](CN(C)C)O
SMILESOpenEye OEToolkits1.5.0Cc1ccc(c(c1)Br)N(CC#N)c2cc(ncn2)Nc3ccc(cc3)OCC(CN(C)C)O
InChIInChI1.03InChI=1S/C24H27BrN6O2/c1-17-4-9-22(21(25)12-17)31(11-10-26)24-13-23(27-16-28-24)29-18-5-7-20(8-6-18)33-15-19(32)14-30(2)3/h4-9,12-13,16,19,32H,11,14-15H2,1-3H3,(H,27,28,29)/t19-/m0/s1
InChIKeyInChI1.03UUISESFNPSRBFN-IBGZPJMESA-N

217705

PDB entries from 2024-03-27

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