Water → [2-[3-[[2-[[5-Carbamoyl-4-(3-methylanilino)pyrimidin-2-yl]amino]cyclohexyl]amino]-3-oxoprop-1-enyl]phenyl] acetate

HRID 1538180Notes

Reaction equation

HRID 1538180 reaction equation
[C:11]([CH3:12])(=[O:13])[O:14][c:15]1[c:16]([CH:21]=[CH:22][C:23](=[O:24])[OH:25])[cH:17][cH:18][cH:19][cH:20]1.[Cl:26][CH:27]([Cl:28])[CH3:29].[NH2:30][CH:31]1[CH:32]([NH:37][c:38]2[n:39][cH:40][c:41]([C:52](=[O:53])[NH2:54])[c:42]([NH:44][c:45]3[cH:46][c:47]([CH3:51])[cH:48][cH:49][cH:50]3)[n:43]2)[CH2:33][CH2:34][CH2:35][CH2:36]1.[O:56]=[CH:57][N:58]([CH3:59])[CH3:60].[OH2:55].[OH:1][n:2]1[c:3]2[c:4]([cH:5][cH:6][cH:7][cH:8]2)[n:9][n:10]1>>[C:11]([CH3:12])(=[O:13])[O:14][c:15]1[c:16]([CH:21]=[CH:22][C:23](=[O:25])[NH:30][CH:31]2[CH:32]([NH:37][c:38]3[n:39][cH:40][c:41]([C:52](=[O:53])[NH2:54])[c:42]([NH:44][c:45]4[cH:46][c:47]([CH3:51])[cH:48][cH:49][cH:50]4)[n:43]3)[CH2:33][CH2:34][CH2:35][CH2:36]2)[cH:17][cH:18][cH:19][cH:20]1

Participants

7

Reactant 6

HCID 962WaterHCID 6228DimethylformamideHCID 63651,1-DichloroethaneHCID 414863-(2-Acetoxyphenyl)-2-propenoic AcidHCID 757711-HydroxybenzotriazoleHCID 116601342-((2-Aminocyclohexyl)amino)-4-(m-tolylamino)pyrimidine-5-carboxamide

Product 1

HCID 70157385[2-[3-[[2-[[5-Carbamoyl-4-(3-methylanilino)pyrimidin-2-yl]amino]cyclohexyl]amino]-3-oxoprop-1-enyl]phenyl] acetate

Sources & evidence

ORD record
ord-2897b6b456de41b4886f5a06de066c60
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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