Ammonium → 5-methyl-4-[1-(3-trifluoromethyl-phenylcarbamoyl)-1H-indol-5-yloxy]-5,7-dihydro-pyrrolo[3,4-d]pyrimidine-6-carboxylic acid tert-butyl ester

HRID 212309

Reaction equation

HRID 212309 reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][c:10]2[n:11][cH:12][n:13][c:14]([O:18][c:19]3[cH:20][c:21]4[cH:22][cH:23][nH:24][c:25]4[cH:26][cH:27]3)[c:15]2[CH:16]1[CH3:17].[CH2:45]1[O:46][CH2:47][CH2:48][CH2:49]1.[Cl-:43].[H-:28].[N:30](=[C:31]=[O:32])[c:33]1[cH:34][c:35]([C:39]([F:40])([F:41])[F:42])[cH:36][cH:37][cH:38]1.[NH4+:44].[Na+:29].[OH2:50]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][c:10]2[n:11][cH:12][n:13][c:14]([O:18][c:19]3[cH:20][c:21]4[cH:22][cH:23][n:24]([C:31]([NH:30][c:33]5[cH:34][c:35]([C:39]([F:40])([F:41])[F:42])[cH:36][cH:37][cH:38]5)=[O:32])[c:25]4[cH:26][cH:27]3)[c:15]2[CH:16]1[CH3:17]

Participants

9

Reactant 8

HCID 223AmmoniumHCID 312ChlorideHCID 923Sodium ionHCID 962WaterHCID 8028TetrahydrofuranHCID 94833-(Trifluoromethyl)phenyl isocyanateHCID 166653HydrideHCID 59394355tert-butyl 4-(1H-indol-5-yloxy)-5-methyl-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate

Product 1

HCID 593944775-methyl-4-[1-(3-trifluoromethyl-phenylcarbamoyl)-1H-indol-5-yloxy]-5,7-dihydro-pyrrolo[3,4-d]pyrimidine-6-carboxylic acid tert-butyl ester

Sources & evidence

ORD record
ord-bc834e81e5cc4660b0972df4984942bb
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Linked notes

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