Bicarbonate Ion → 7-[2,2-dimethyl-6-[[propan-2-yl-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl]amino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

HRID 2318316Notes

Reaction equation

HRID 2318316 reaction equation
[CH3:29][C:30]1([CH3:53])[O:31][CH:32]2[CH:33]([O:34]1)[CH:35]([CH2:48][NH:49][CH:50]([CH3:51])[CH3:52])[CH2:36][CH:37]2[n:38]1[cH:39][cH:40][c:41]2[c:42]1[n:43][cH:44][n:45][c:46]2[NH2:47].[F:1][C:2]([c:3]1[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][cH:26]1)([F:27])[F:28].[Mg+2:54].[Na+:64].[O-:55][S:56]([O-:57])(=[O:58])=[O:59].[O-:60][C:61]([OH:62])=[O:63]>>[F:1][C:2]([c:3]1[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][CH2:11][CH2:12][CH2:13][N:49]([CH2:48][CH:35]3[CH:33]4[CH:32]([O:31][C:30]([CH3:29])([CH3:53])[O:34]4)[CH:37]([n:38]4[cH:39][cH:40][c:41]5[c:42]4[n:43][cH:44][n:45][c:46]5[NH2:47])[CH2:36]3)[CH:50]([CH3:51])[CH3:52])[n:9]2)[cH:25][cH:26]1)([F:27])[F:28]

Participants

7

Reactant 6

HCID 769Bicarbonate IonHCID 888Magnesium CationHCID 923Sodium ionHCID 1117Sulfate IonHCID 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-amineHCID 866661163-{[5-(trifluoromethyl)-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-1,3-benzodiazol-2-yl]methyl}cyclobutane-1-carbaldehyde

Product 1

HCID 678166037-[2,2-dimethyl-6-[[propan-2-yl-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl]amino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

Sources & evidence

ORD record
ord-25bcd1ad19a54b84bee8467980903cfc
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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