Acetonitrile → 5-Cyano-2-{[(3-methyl-pyridin-2-ylmethyl)-(1-pyridin-2-yl-ethyl)-amino]-methyl}-benzoic acid methyl ester

HRID 1236878

Reaction equation

HRID 1236878 reaction equation
[CH3:18][O:19][C:20]([c:21]1[c:22]([CH2:29][Br:30])[cH:23][cH:24][c:25]([C:27]#[N:28])[cH:26]1)=[O:31].[CH3:1][c:2]1[c:3]([CH2:8][NH:9][CH:10]([CH3:11])[c:12]2[n:13][cH:14][cH:15][cH:16][cH:17]2)[n:4][cH:5][cH:6][cH:7]1.[CH3:41][C:42]#[N:43].[CH3:44][N:45]([c:46]1[cH:47][cH:48][n:49][cH:50][cH:51]1)[CH3:52].[CH:32]([N:33]([CH2:34][CH3:35])[CH:36]([CH3:37])[CH3:38])([CH3:39])[CH3:40]>>[CH3:1][c:2]1[c:3]([CH2:8][N:9]([CH:10]([CH3:11])[c:12]2[n:13][cH:14][cH:15][cH:16][cH:17]2)[CH2:29][c:22]2[c:21]([C:20]([O:19][CH3:18])=[O:31])[cH:26][c:25]([C:27]#[N:28])[cH:24][cH:23]2)[n:4][cH:5][cH:6][cH:7]1

Participants

6

Reactant 5

HCID 6342AcetonitrileHCID 142844-(Dimethylamino)pyridineHCID 81531DiisopropylethylamineHCID 17965928Methyl 2-(bromomethyl)-5-cyanobenzoateHCID 45098009N-((3-Methylpyridin-2-yl)methyl)-1-(pyridin-2-yl)ethanamine

Product 1

HCID 672713395-Cyano-2-{[(3-methyl-pyridin-2-ylmethyl)-(1-pyridin-2-yl-ethyl)-amino]-methyl}-benzoic acid methyl ester

Sources & evidence

ORD record
ord-4af88209f8fd462bb70b8f5f71368838
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Linked notes

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