Carbonate Ion → 4-[[[2-[[(2,3-Difluorophenyl)methyl]thio]-6-ethoxy-4-pyrimidinyl]amino]sulfonyl]-1-piperazinecarboxylic acid-1,1-dimethylethyl ester

HRID 114831Notes

Reaction equation

HRID 114831 reaction equation
[C:52](=[O:53])([O-:54])[O-:55].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([S:14](=[O:15])(=[O:16])[NH2:17])[CH2:12][CH2:13]1.[CH:18]1([P:19]([CH:20]2[CH2:21][CH2:22][CH2:23][CH2:24][CH2:25]2)[c:26]2[cH:27][cH:28][cH:29][cH:30][c:31]2-[c:32]2[c:33]([CH:34]([CH3:35])[CH3:36])[cH:37][c:38]([CH:39]([CH3:40])[CH3:41])[cH:42][c:43]2[CH:44]([CH3:45])[CH3:46])[CH2:47][CH2:48][CH2:49][CH2:50][CH2:51]1.[Cl:58][c:59]1[n:60][c:61]([S:68][CH2:69][c:70]2[c:71]([F:77])[c:72]([F:76])[cH:73][cH:74][cH:75]2)[n:62][c:63]([O:65][CH2:66][CH3:67])[cH:64]1.[Cs+:56].[Cs+:57].[O:104]=[C:105]([CH:106]=[CH:107][c:108]1[cH:109][cH:110][cH:111][cH:112][cH:113]1)[CH:114]=[CH:115][c:116]1[cH:117][cH:118][cH:119][cH:120][cH:121]1.[O:122]=[C:123]([CH:124]=[CH:125][c:126]1[cH:127][cH:128][cH:129][cH:130][cH:131]1)[CH:132]=[CH:133][c:134]1[cH:135][cH:136][cH:137][cH:138][cH:139]1.[O:78]1[CH2:79][CH2:80][O:81][CH2:82][CH2:83]1.[O:86]=[C:87]([CH:88]=[CH:89][c:90]1[cH:91][cH:92][cH:93][cH:94][cH:95]1)[CH:96]=[CH:97][c:98]1[cH:99][cH:100][cH:101][cH:102][cH:103]1.[Pd:84].[Pd:85]>>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([S:14](=[O:15])(=[O:16])[NH:17][c:59]2[n:60][c:61]([S:68][CH2:69][c:70]3[c:71]([F:77])[c:72]([F:76])[cH:73][cH:74][cH:75]3)[n:62][c:63]([O:65][CH2:66][CH3:67])[cH:64]2)[CH2:12][CH2:13]1

Participants

9

Reactant 8

HCID 19660Carbonate IonHCID 23938Palladium2×HCID 312751,4-DioxaneHCID 95417Dibenzylidene acetone3×HCID 104967Cesium cation2×HCID 111557942-Dicyclohexylphosphino-2',4',6'-triisoprophylbiphenylHCID 53628347tert-Butyl 4-sulfamoylpiperazine-1-carboxylateHCID 866198724-Chloro-2-[[(2,3-difluorophenyl)methyl]thio)-6-ethoxy-pyrimidine

Product 1

HCID 536283464-[[[2-[[(2,3-Difluorophenyl)methyl]thio]-6-ethoxy-4-pyrimidinyl]amino]sulfonyl]-1-piperazinecarboxylic acid-1,1-dimethylethyl ester

Sources & evidence

ORD record
ord-920b5ba5974741edb47713898f95b99d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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