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

HRID 198958Notes

Reaction equation

HRID 198958 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:17][c:18]3[cH:19][c:20]4[cH:21][cH:22][nH:23][c:24]4[cH:25][cH:26]3)[c:15]2[CH2:16]1.[CH2:44]1[O:45][CH2:46][CH2:47][CH2:48]1.[Cl-:42].[H-:28].[N:29](=[C:30]=[O:31])[c:32]1[cH:33][c:34]([C:38]([F:39])([F:40])[F:41])[cH:35][cH:36][cH:37]1.[NH4+:43].[Na+:27].[OH2:49]>>[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:17][c:18]3[cH:19][c:20]4[cH:21][cH:22][n:23]([C:30]([NH:29][c:32]5[cH:33][c:34]([C:38]([F:39])([F:40])[F:41])[cH:35][cH:36][cH:37]5)=[O:31])[c:24]4[cH:25][cH:26]3)[c:15]2[CH2:16]1

Participants

9

Reactant 8

HCID 223AmmoniumHCID 312ChlorideHCID 923Sodium ionHCID 962WaterHCID 8028TetrahydrofuranHCID 94833-(Trifluoromethyl)phenyl isocyanateHCID 166653HydrideHCID 59394637Tert-butyl 4-(1H-indol-5-yloxy)-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate

Product 1

HCID 593942384-[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-2f3f44560d6b445eb388a5cfb4bcd5b9
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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