Acetate → 4-{5-[2-(2,2,6,6-Tetramethyl-piperidin-4-ylamino)-pyrimidin-4-yl]-thiophen-2-yl}-piperazine-1-carboxylic acid ethyl ester

HRID 161104Notes

Reaction equation

HRID 161104 reaction equation
[Br:1][c:2]1[cH:3][cH:4][c:5](-[c:7]2[n:8][c:9]([NH:13][CH:14]3[CH2:15][C:16]([CH3:22])([CH3:23])[NH:17][C:18]([CH3:20])([CH3:21])[CH2:19]3)[n:10][cH:11][cH:12]2)[s:6]1.[CH2:30]([CH3:31])[O:32][C:33](=[O:34])[N:35]1[CH2:36][CH2:37][NH:38][CH2:39][CH2:40]1.[CH3:24][C:25]([CH3:26])([O-:27])[CH3:28].[Na+:29].[O-:48][C:49]([CH3:50])=[O:51].[O-:52][C:53]([CH3:54])=[O:55].[O:41]1[CH2:42][CH2:43][O:44][CH2:45][CH2:46]1.[Pd+2:47]>>[c:2]1([N:38]2[CH2:37][CH2:36][N:35]([C:33]([O:32][CH2:30][CH3:31])=[O:34])[CH2:40][CH2:39]2)[cH:3][cH:4][c:5](-[c:7]2[n:8][c:9]([NH:13][CH:14]3[CH2:15][C:16]([CH3:22])([CH3:23])[NH:17][C:18]([CH3:20])([CH3:21])[CH2:19]3)[n:10][cH:11][cH:12]2)[s:6]1

Participants

8

Reactant 7

HCID 175Acetate2×HCID 923Sodium ionHCID 84311-Piperazinecarboxylic acid, ethyl esterHCID 312751,4-DioxaneHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 45749132-Methylpropan-2-olateHCID 57936128{4-[5-Bromothiophen-2-yl]-pyrimidin-2-yl}-(2,2,6,6-tetramethyl-piperidin-4-yl)-amine

Product 1

HCID 113748694-{5-[2-(2,2,6,6-Tetramethyl-piperidin-4-ylamino)-pyrimidin-4-yl]-thiophen-2-yl}-piperazine-1-carboxylic acid ethyl ester

Sources & evidence

ORD record
ord-505302ea2c8b4cc7b3747bab7102ce58
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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