Water → 4-[4-Amino-5-(5-fluoro-2-methoxy-benzoyl)-pyrimidin-2-ylamino]-piperidine-1-carboxylic acid tert-butyl ester

HRID 1115005Notes

Reaction equation

HRID 1115005 reaction equation
[CH3:60][N:61]1[CH2:62][CH2:63][CH2:64][C:65]1=[O:66].[NH2:1][c:2]1[n:3][c:4]([S:19]([CH2:20][CH3:21])=[O:22])[n:5][cH:6][c:7]1[C:8](=[O:9])[c:10]1[c:11]([O:17][CH3:18])[cH:12][cH:13][c:14]([F:16])[cH:15]1.[NH2:23][c:24]1[c:25]([C:26]([c:27]2[cH:28][c:29]([F:30])[cH:31][cH:32][c:33]2[O:34][CH3:35])=[O:36])[cH:37][n:38][c:39]([S:40]([CH2:41][CH3:42])(=[O:43])=[O:44])[n:45]1.[NH2:46][CH:47]1[CH2:48][CH2:49][N:50]([C:53](=[O:54])[O:55][C:56]([CH3:57])([CH3:58])[CH3:59])[CH2:51][CH2:52]1.[OH2:67]>>[NH2:1][c:2]1[n:3][c:4]([NH:46][CH:47]2[CH2:48][CH2:49][N:50]([C:53](=[O:54])[O:55][C:56]([CH3:57])([CH3:58])[CH3:59])[CH2:51][CH2:52]2)[n:5][cH:6][c:7]1[C:8](=[O:9])[c:10]1[c:11]([O:17][CH3:18])[cH:12][cH:13][c:14]([F:16])[cH:15]1

Participants

6

Reactant 5

HCID 962WaterHCID 13387N-methyl-2-pyrrolidoneHCID 12682914-Amino-1-Boc-piperidineHCID 10314106(4-Amino-2-ethanesulfinyl-pyrimidin-5-yl)-(5-fluoro-2-methoxy-phenyl)-methanoneHCID 10472348(4-Amino-2-ethanesulfonyl-pyrimidin-5-yl)-(5-fluoro-2-methoxy-phenyl)-methanone

Product 1

HCID 119749544-[4-Amino-5-(5-fluoro-2-methoxy-benzoyl)-pyrimidin-2-ylamino]-piperidine-1-carboxylic acid tert-butyl ester

Sources & evidence

ORD record
ord-ebfb7db1f5ae414db3fbbae3533386a0
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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