Bicarbonate Ion → Tert-butyl 1-(6-chloro-4-(2-(5-fluoro-2-(2-(2-oxoimidazolidin-1-yl)ethylamino)pyrimidin-4-yl)benzo[b]thiophen-7-yl)pyridin-3-yl)ethylcarbamate

HRID 94251Notes

Reaction equation

HRID 94251 reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([NH:7][CH:8]([CH3:9])[c:10]1[cH:11][n:12][c:13]([Cl:17])[cH:14][c:15]1[I:16])=[O:18].[CH3:58][C:59]#[N:60].[F:19][c:20]1[c:21](-[c:35]2[cH:36][c:37]3[c:38]([s:39]2)[c:40]([B:44]2[O:45][C:46]([CH3:47])([CH3:48])[C:49]([CH3:50])([CH3:51])[O:52]2)[cH:41][cH:42][cH:43]3)[n:22][c:23]([NH:26][CH2:27][CH2:28][N:29]2[C:30](=[O:34])[NH:31][CH2:32][CH2:33]2)[n:24][cH:25]1.[Na+:57].[O-:53][C:54]([OH:55])=[O:56].[OH2:61].[Pd:62]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([NH:7][CH:8]([CH3:9])[c:10]1[cH:11][n:12][c:13]([Cl:17])[cH:14][c:15]1-[c:40]1[c:38]2[c:37]([cH:36][c:35](-[c:21]3[c:20]([F:19])[cH:25][n:24][c:23]([NH:26][CH2:27][CH2:28][N:29]4[C:30](=[O:34])[NH:31][CH2:32][CH2:33]4)[n:22]3)[s:39]2)[cH:43][cH:42][cH:41]1)=[O:18]

Participants

8

Reactant 7

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 962WaterHCID 6342AcetonitrileHCID 23938PalladiumHCID 666734811-(2-{5-Fluoro-4-[7-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzo[b]thiophen-2-yl]-pyrimidin-2-ylamino}-ethyl)-imidazolidin-2-oneHCID 86640498[1-(6-Chloro-4-iodo-pyridin-3-yl)-ethyl]-carbamic acid tert-butyl ester

Product 1

HCID 86640497Tert-butyl 1-(6-chloro-4-(2-(5-fluoro-2-(2-(2-oxoimidazolidin-1-yl)ethylamino)pyrimidin-4-yl)benzo[b]thiophen-7-yl)pyridin-3-yl)ethylcarbamate

Sources & evidence

ORD record
ord-09a4d32ccae0485f99bf3af92b3b9981
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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