Bicarbonate Ion → 8-[5-(3-Methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile

HRID 2160815Notes

Reaction equation

HRID 2160815 reaction equation
[Br:28][c:29]1[cH:30][n:31][c:32]([C:34]2([C:44]#[N:45])[CH2:35][CH2:36][C:37]3([O:38][CH2:39][CH2:40][O:41]3)[CH2:42][CH2:43]2)[s:33]1.[C:46](=[O:47])([O-:48])[O-:49].[CH2:52]1[O:53][CH2:54][CH2:55][O:56][CH2:57]1.[CH3:1][c:2]1[cH:3][c:4]([NH:17][c:18]2[n:19][cH:20][cH:21][c:22]([C:24]([F:25])([F:26])[F:27])[n:23]2)[cH:5][c:6]([B:8]2[O:9][C:10]([CH3:11])([CH3:12])[C:13]([CH3:14])([CH3:15])[O:16]2)[cH:7]1.[Cs+:50].[Cs+:51].[Na+:63].[O-:59][C:60]([OH:61])=[O:62].[O:102]=[C:103]([CH:104]=[CH:105][c:106]1[cH:107][cH:108][cH:109][cH:110][cH:111]1)[CH:112]=[CH:113][c:114]1[cH:115][cH:116][cH:117][cH:118][cH:119]1.[O:66]=[C:67]([CH:68]=[CH:69][c:70]1[cH:71][cH:72][cH:73][cH:74][cH:75]1)[CH:76]=[CH:77][c:78]1[cH:79][cH:80][cH:81][cH:82][cH:83]1.[O:84]=[C:85]([CH:86]=[CH:87][c:88]1[cH:89][cH:90][cH:91][cH:92][cH:93]1)[CH:94]=[CH:95][c:96]1[cH:97][cH:98][cH:99][cH:100][cH:101]1.[OH2:58].[Pd:64].[Pd:65]>>[CH3:1][c:2]1[cH:3][c:4]([NH:17][c:18]2[n:19][cH:20][cH:21][c:22]([C:24]([F:25])([F:26])[F:27])[n:23]2)[cH:5][c:6](-[c:29]2[cH:30][n:31][c:32]([C:34]3([C:44]#[N:45])[CH2:35][CH2:36][C:37]4([O:38][CH2:39][CH2:40][O:41]4)[CH2:42][CH2:43]3)[s:33]2)[cH:7]1

Participants

11

Reactant 10

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 962WaterHCID 19660Carbonate IonHCID 23938Palladium2×HCID 312751,4-DioxaneHCID 95417Dibenzylidene acetone3×HCID 104967Cesium cation2×HCID 58456089N-(3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-4-(trifluoromethyl)pyrimidin-2-amineHCID 672569798-(5-Bromo-1,3-thiazol-2-yl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile

Product 1

HCID 672617008-[5-(3-Methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile

Sources & evidence

ORD record
ord-658b5bd14c8545b582665c735230d8ec
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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