Water → 3-cyclopropyl-3-[4-(5-methoxy-2-{[3-(1,3-oxazol-5-yl)phenyl]amino}pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile

HRID 125689Notes

Reaction equation

HRID 125689 reaction equation
[CH2:45]1[O:46][CH2:47][CH2:48][O:49][CH2:50]1.[CH3:51][C:52]#[N:53].[Cl:1][c:2]1[n:3][cH:4][c:5]([O:20][CH3:21])[c:6](-[c:8]2[cH:9][n:10][n:11]([CH:13]([CH2:14][C:15]#[N:16])[CH:17]3[CH2:18][CH2:19]3)[cH:12]2)[n:7]1.[OH2:54].[c:34]1([CH3:35])[cH:36][cH:37][c:38]([S:39]([OH:40])(=[O:41])=[O:42])[cH:43][cH:44]1.[o:22]1[cH:23][n:24][cH:25][c:26]1-[c:27]1[cH:28][c:29]([NH2:30])[cH:31][cH:32][cH:33]1>>[c:2]1([NH:30][c:29]2[cH:28][c:27](-[c:26]3[o:22][cH:23][n:24][cH:25]3)[cH:33][cH:32][cH:31]2)[n:3][cH:4][c:5]([O:20][CH3:21])[c:6](-[c:8]2[cH:9][n:10][n:11]([CH:13]([CH2:14][C:15]#[N:16])[CH:17]3[CH2:18][CH2:19]3)[cH:12]2)[n:7]1

Participants

7

Reactant 6

HCID 962WaterHCID 6101p-Toluenesulfonic acidHCID 6342AcetonitrileHCID 312751,4-DioxaneHCID 27392893-(1,3-Oxazol-5-yl)anilineHCID 866373033-[4-(2-chloro-5-methoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-3-cyclopropylpropanenitrile

Product 1

HCID 580146553-cyclopropyl-3-[4-(5-methoxy-2-{[3-(1,3-oxazol-5-yl)phenyl]amino}pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile

Sources & evidence

ORD record
ord-1c1c8cd4cca145e9857e660b089a7fe0
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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