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BYP

Summary
Name:(2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
Formula:C21 H24 Br N5 O2
Formal charge:0
Formula weight:458.352 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2R)-1-(4-{[5-bromo-4-(phenylamino)pyrimidin-2-yl]amino}phenoxy)-3-(dimethylamino)propan-2-ol
OpenEye OEToolkits1.5.0(2R)-1-[4-[(5-bromo-4-phenylazanyl-pyrimidin-2-yl)amino]phenoxy]-3-dimethylamino-propan-2-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Brc1cnc(nc1Nc2ccccc2)Nc3ccc(OCC(O)CN(C)C)cc3
SMILES_CANONICALCACTVS3.341CN(C)C[C@@H](O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
SMILESCACTVS3.341CN(C)C[CH](O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
SMILES_CANONICALOpenEye OEToolkits1.5.0CN(C)C[C@H](COc1ccc(cc1)Nc2ncc(c(n2)Nc3ccccc3)Br)O
SMILESOpenEye OEToolkits1.5.0CN(C)CC(COc1ccc(cc1)Nc2ncc(c(n2)Nc3ccccc3)Br)O
InChIInChI1.03InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m1/s1
InChIKeyInChI1.03MEIJADBULOETOV-QGZVFWFLSA-N

217705

PDB entries from 2024-03-27

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