Chloride → 4-(4-(4-Acetyl-2,6-dimethylphenoxy)-5H-pyrrolo[3,2-d]pyrimidin-2-ylamino)benzonitrile

HRID 152085Notes

Reaction equation

HRID 152085 reaction equation
[Al+3:39].[C:1]([CH3:2])(=[O:3])[c:4]1[cH:5][c:6]([CH3:37])[c:7]([O:8][c:9]2[c:10]3[c:11]([n:12][c:13]([NH:15][c:16]4[cH:17][cH:18][c:19]([C:20]#[N:21])[cH:22][cH:23]4)[n:14]2)[cH:24][cH:25][n:26]3[CH2:27][c:28]2[cH:29][cH:30][cH:31][cH:32][cH:33]2)[c:34]([CH3:36])[cH:35]1.[Cl-:38].[Cl-:40].[Cl-:41].[Cl:42][CH:43]([Cl:44])[Cl:45].[Cl:46][c:47]1[c:48]([Cl:49])[cH:50][cH:51][cH:52][cH:53]1>>[C:1]([CH3:2])(=[O:3])[c:4]1[cH:5][c:6]([CH3:37])[c:7]([O:8][c:9]2[c:10]3[c:11]([n:12][c:13]([NH:15][c:16]4[cH:17][cH:18][c:19]([C:20]#[N:21])[cH:22][cH:23]4)[n:14]2)[cH:24][cH:25][nH:26]3)[c:34]([CH3:36])[cH:35]1

Participants

6

Reactant 5

HCID 312Chloride3×HCID 6212ChloroformHCID 72391,2-DichlorobenzeneHCID 104727Aluminum CationHCID 576936424-(4-(4-Acetyl-2,6-dimethylphenoxy)-5-benzyl-5H-pyrrolo[3,2-d]pyrimidin-2-ylamino)benzonitrile

Product 1

HCID 119624034-(4-(4-Acetyl-2,6-dimethylphenoxy)-5H-pyrrolo[3,2-d]pyrimidin-2-ylamino)benzonitrile

Sources & evidence

ORD record
ord-83ce9b8c646e4812980df22caaed95bf
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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