Bicarbonate Ion → 7-[6-[[[3-[[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
Reaction equation
[CH3:30][C:31]1([CH3:54])[O:32][CH:33]2[CH:34]([O:35]1)[CH:36]([CH2:49][NH:50][CH:51]([CH3:52])[CH3:53])[CH2:37][CH:38]2[n:39]1[cH:40][cH:41][c:42]2[c:43]1[n:44][cH:45][n:46][c:47]2[NH2:48].[Cl:1][c:2]1[c:3]([C:26]([F:27])([F:28])[F:29])[cH:4][c:5]2[c:6]([n:7]([CH2:17][O:18][CH2:19][CH2:20][Si:21]([CH3:22])([CH3:23])[CH3:24])[c:8]([CH2:10][CH:11]3[CH2:12][CH:13]([CH:15]=[O:16])[CH2:14]3)[n:9]2)[cH:25]1.[Mg+2:55].[Na+:65].[O-:56][S:57]([O-:58])(=[O:59])=[O:60].[O-:61][C:62]([OH:63])=[O:64]>>[Cl:1][c:2]1[c:3]([C:26]([F:27])([F:28])[F:29])[cH:4][c:5]2[c:6]([n:7]([CH2:17][O:18][CH2:19][CH2:20][Si:21]([CH3:22])([CH3:23])[CH3:24])[c:8]([CH2:10][CH:11]3[CH2:12][CH:13]([CH2:15][N:50]([CH2:49][CH:36]4[CH:34]5[CH:33]([O:32][C:31]([CH3:30])([CH3:54])[O:35]5)[CH:38]([n:39]5[cH:40][cH:41][c:42]6[c:43]5[n:44][cH:45][n:46][c:47]6[NH2:48])[CH2:37]4)[CH:51]([CH3:52])[CH3:53])[CH2:14]3)[n:9]2)[cH:25]1Participants
7
Reactant 6
HCID 769Bicarbonate Ion
HCID 888Magnesium Cation
HCID 923Sodium ion
HCID 1117Sulfate Ion
HCID 678177107-[2,2-dimethyl-6-[(propan-2-ylamino)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
HCID 866661203-{[6-chloro-5-(trifluoromethyl)-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-1,3-benzodiazol-2-yl]methyl}cyclobutane-1-carbaldehydeProduct 1
Sources & evidence
- ORD record
- ord-cb1ef3a8101144eca7cfde7fadca90ca
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (3/10)
Reaction notes
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