Water → 1-(isoxazol-5-ylcarbonyl)-4-(4-(2-(4-(1H-pyrazol-1-yl)phenyl)aminopyrimidin-4-yl)-1H-pyrazol-1-yl)piperidin-4-ylacetonitrile

HRID 2332090Notes

Reaction equation

HRID 2332090 reaction equation
[CH2:52]1[O:53][CH2:54][CH2:55][O:56][CH2:57]1.[CH3:58][C:59]#[N:60].[Cl:1][c:2]1[n:3][cH:4][cH:5][c:6](-[c:8]2[cH:9][n:10][n:11]([C:13]3([CH2:26][C:27]#[N:28])[CH2:14][CH2:15][N:16]([C:19](=[O:20])[c:21]4[cH:22][cH:23][n:24][o:25]4)[CH2:17][CH2:18]3)[cH:12]2)[n:7]1.[OH2:61].[c:41]1([CH3:42])[cH:43][cH:44][c:45]([S:46]([OH:47])(=[O:48])=[O:49])[cH:50][cH:51]1.[n:29]1(-[c:34]2[cH:35][cH:36][c:37]([NH2:38])[cH:39][cH:40]2)[n:30][cH:31][cH:32][cH:33]1>>[c:2]1([NH:38][c:37]2[cH:36][cH:35][c:34](-[n:29]3[n:30][cH:31][cH:32][cH:33]3)[cH:40][cH:39]2)[n:3][cH:4][cH:5][c:6](-[c:8]2[cH:9][n:10][n:11]([C:13]3([CH2:26][C:27]#[N:28])[CH2:14][CH2:15][N:16]([C:19](=[O:20])[c:21]4[cH:22][cH:23][n:24][o:25]4)[CH2:17][CH2:18]3)[cH:12]2)[n:7]1

Participants

7

Reactant 6

HCID 962WaterHCID 6101p-Toluenesulfonic acidHCID 6342AcetonitrileHCID 312751,4-DioxaneHCID 5942744-(1H-Pyrazol-1-yl)anilineHCID 86637284(4-(4-(2-chloropyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(isoxazol-5-ylcarbonyl)piperidin-4-yl)acetonitrile

Product 1

HCID 580145321-(isoxazol-5-ylcarbonyl)-4-(4-(2-(4-(1H-pyrazol-1-yl)phenyl)aminopyrimidin-4-yl)-1H-pyrazol-1-yl)piperidin-4-ylacetonitrile

Sources & evidence

ORD record
ord-7b69ee52567e4d7fa9679b5d73e14290
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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