Ammonium → tert-Butyl 4-[({2-[(2,3-difluorobenzyl)thio]-6-methoxypyrimidin-4-yl}amino)sulfonyl]-1,4-diazepane-1-carboxylate

HRID 149031Notes

Reaction equation

HRID 149031 reaction equation
[C:53](=[O:54])([O-:55])[O-:56].[CH:106](=[CH:107][C:108]([CH:109]=[CH:110][c:111]1[cH:112][cH:113][cH:114][cH:115][cH:116]1)=[O:117])[c:118]1[cH:119][cH:120][cH:121][cH:122][cH:123]1.[CH:124](=[CH:125][C:126]([CH:127]=[CH:128][c:129]1[cH:130][cH:131][cH:132][cH:133][cH:134]1)=[O:135])[c:136]1[cH:137][cH:138][cH:139][cH:140][cH:141]1.[CH:19]1([P:20]([CH:21]2[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26]2)[c:27]2[cH:28][cH:29][cH:30][cH:31][c:32]2-[c:33]2[c:34]([CH:35]([CH3:36])[CH3:37])[cH:38][c:39]([CH:40]([CH3:41])[CH3:42])[cH:43][c:44]2[CH:45]([CH3:46])[CH3:47])[CH2:48][CH2:49][CH2:50][CH2:51][CH2:52]1.[CH:88](=[CH:89][C:90]([CH:91]=[CH:92][c:93]1[cH:94][cH:95][cH:96][cH:97][cH:98]1)=[O:99])[c:100]1[cH:101][cH:102][cH:103][cH:104][cH:105]1.[Cl-:78].[Cl:59][c:60]1[n:61][c:62]([S:68][CH2:69][c:70]2[c:71]([F:77])[c:72]([F:76])[cH:73][cH:74][cH:75]2)[n:63][c:64]([O:66][CH3:67])[cH:65]1.[Cs+:57].[Cs+:58].[NH2:1][S:2](=[O:3])(=[O:4])[N:5]1[CH2:6][CH2:7][N:8]([C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[CH2:9][CH2:10][CH2:11]1.[NH4+:79].[O:80]1[CH2:81][CH2:82][O:83][CH2:84][CH2:85]1.[Pd:86].[Pd:87]>>[NH:1]([S:2](=[O:3])(=[O:4])[N:5]1[CH2:6][CH2:7][N:8]([C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[CH2:9][CH2:10][CH2:11]1)[c:60]1[n:61][c:62]([S:68][CH2:69][c:70]2[c:71]([F:77])[c:72]([F:76])[cH:73][cH:74][cH:75]2)[n:63][c:64]([O:66][CH3:67])[cH:65]1

Participants

11

Reactant 10

HCID 223AmmoniumHCID 312ChlorideHCID 19660Carbonate IonHCID 23938Palladium2×HCID 312751,4-DioxaneHCID 95417Dibenzylidene acetone3×HCID 104967Cesium cation2×HCID 111557942-Dicyclohexylphosphino-2',4',6'-triisoprophylbiphenylHCID 67051265Tert-butyl 4-sulfamoyl-1,4-diazepane-1-carboxylateHCID 866198774-Chloro-2-([(2,3-difluorophenyl)methyl]thio]-6-methoxypyrimidine

Product 1

HCID 53628411tert-Butyl 4-[({2-[(2,3-difluorobenzyl)thio]-6-methoxypyrimidin-4-yl}amino)sulfonyl]-1,4-diazepane-1-carboxylate

Sources & evidence

ORD record
ord-b0d8391bb17647118e09dfda641103d3
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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