Dimethyl Sulfoxide → HCID 86640496, compound

HRID 686997Notes

Reaction equation

HRID 686997 reaction equation
[CH3:52][S:53]([CH3:54])=[O:55].[F:13][c:14]1[c:15](-[c:29]2[cH:30][c:31]3[c:32]([s:33]2)[c:34]([B:38]2[O:39][C:40]([CH3:41])([CH3:42])[C:43]([CH3:44])([CH3:45])[O:46]2)[cH:35][cH:36][cH:37]3)[n:16][c:17]([NH:20][CH2:21][CH2:22][N:23]2[C:24](=[O:28])[NH:25][CH2:26][CH2:27]2)[n:18][cH:19]1.[N:1](=[N+:2]=[N-:3])[CH2:4][c:5]1[c:6]([I:12])[cH:7][c:8]([F:11])[n:9][cH:10]1.[Na+:51].[O-:47][C:48]([OH:49])=[O:50].[OH2:56].[Pd:57]>>[N:1](=[N+:2]=[N-:3])[CH2:4][c:5]1[c:6](-[c:34]2[c:32]3[c:31]([cH:30][c:29](-[c:15]4[c:14]([F:13])[cH:19][n:18][c:17]([NH:20][CH2:21][CH2:22][N:23]5[C:24](=[O:28])[NH:25][CH2:26][CH2:27]5)[n:16]4)[s:33]3)[cH:37][cH:36][cH:35]2)[cH:7][c:8]([F:11])[n:9][cH:10]1

Participants

8

Reactant 7

HCID 679Dimethyl SulfoxideHCID 769Bicarbonate IonHCID 923Sodium ionHCID 962WaterHCID 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 866404905-Azidomethyl-2-fluoro-4-iodo-pyridine

Product 1

HCID 86640496HCID 86640496, compound

Sources & evidence

ORD record
ord-86b84cb771d44fb5931978f6d0b63995
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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