Water → 1-(cyclopropylsulfonyl)-4-(4-(2-(4-(1H-pyrazol-1-yl)phenyl)aminopyrimidin-4-yl)-1H-pyrazol-1-yl)piperidin-4-ylacetonitrile

HRID 173479Notes

Reaction equation

HRID 173479 reaction equation
[CH2:51]1[O:52][CH2:53][CH2:54][O:55][CH2:56]1.[CH3:57][C:58]#[N:59].[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([CH2:25][C:26]#[N:27])[CH2:14][CH2:15][N:16]([S:19](=[O:20])(=[O:21])[CH:22]4[CH2:23][CH2:24]4)[CH2:17][CH2:18]3)[cH:12]2)[n:7]1.[OH2:60].[c:40]1([CH3:41])[cH:42][cH:43][c:44]([S:45]([OH:46])(=[O:47])=[O:48])[cH:49][cH:50]1.[n:28]1(-[c:33]2[cH:34][cH:35][c:36]([NH2:37])[cH:38][cH:39]2)[n:29][cH:30][cH:31][cH:32]1>>[c:2]1([NH:37][c:36]2[cH:35][cH:34][c:33](-[n:28]3[n:29][cH:30][cH:31][cH:32]3)[cH:39][cH:38]2)[n:3][cH:4][cH:5][c:6](-[c:8]2[cH:9][n:10][n:11]([C:13]3([CH2:25][C:26]#[N:27])[CH2:14][CH2:15][N:16]([S:19](=[O:20])(=[O:21])[CH:22]4[CH2:23][CH2:24]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 86637287(4-(4-(2-chloropyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(cyclopropylsulfonyl)piperidin-4-yl)acetonitrile

Product 1

HCID 580143331-(cyclopropylsulfonyl)-4-(4-(2-(4-(1H-pyrazol-1-yl)phenyl)aminopyrimidin-4-yl)-1H-pyrazol-1-yl)piperidin-4-ylacetonitrile

Sources & evidence

ORD record
ord-2a605b977534424f9bdc6582de98f2b1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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