1,4-Dioxane → 4-{3-[5-Methyl-4-(6-methylcarbamoyl-benzo[b]thiophen-2-yl)-pyrimidin-2-ylamino]-propyl}-piperazine-1-carboxylic acid tert-butyl ester

HRID 206433Notes

Reaction equation

HRID 206433 reaction equation
[C:22]([CH3:23])([CH3:24])([CH3:25])[O:26][C:27](=[O:28])[N:29]1[CH2:30][CH2:31][N:32]([CH2:35][CH2:36][CH2:37][NH2:38])[CH2:33][CH2:34]1.[CH2:48]1[O:49][CH2:50][CH2:51][O:52][CH2:53]1.[CH3:1][NH:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]2[c:9]([s:10][c:11](-[c:13]3[n:14][c:15]([Cl:20])[n:16][cH:17][c:18]3[CH3:19])[cH:12]2)[cH:21]1.[CH:39]([N:40]([CH:41]([CH3:42])[CH3:43])[CH2:44][CH3:45])([CH3:46])[CH3:47]>>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]2[c:9]([s:10][c:11](-[c:13]3[n:14][c:15]([NH:38][CH2:37][CH2:36][CH2:35][N:32]4[CH2:31][CH2:30][N:29]([C:27]([O:26][C:22]([CH3:23])([CH3:24])[CH3:25])=[O:28])[CH2:34][CH2:33]4)[n:16][cH:17][c:18]3[CH3:19])[cH:12]2)[cH:21]1

Participants

5

Reactant 4

HCID 312751,4-DioxaneHCID 81531DiisopropylethylamineHCID 177509451-tert-Butyloxycarbonyl-4-(3-aminopropyl)piperazineHCID 866253852-(2-Chloro-5-methylpyrimidin-4-yl)-benzo[b]thiophene-6-carboxylic acid methylamide

Product 1

HCID 688590584-{3-[5-Methyl-4-(6-methylcarbamoyl-benzo[b]thiophen-2-yl)-pyrimidin-2-ylamino]-propyl}-piperazine-1-carboxylic acid tert-butyl ester

Sources & evidence

ORD record
ord-5ce88b11b03f4649bf6a3a2467951f9f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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