Dimethylformamide → 1-(trans-4-{[(5-Nitro-2-{[2-(trifluoromethoxy)benzyl]amino}pyrimidin-4-yl)amino]methyl}cyclohexyl)azetidine-2-carboxylic acid tert-butyl ester

HRID 148558Notes

Reaction equation

HRID 148558 reaction equation
[Br:32][CH:33]([C:34](=[O:35])[O:36][C:37]([CH3:38])([CH3:39])[CH3:40])[CH2:41][CH2:42][Br:43].[CH3:58][CH2:59][O:60][C:61]([CH3:62])=[O:63].[CH:44]([N:45]([CH2:46][CH3:47])[CH:48]([CH3:49])[CH3:50])([CH3:51])[CH3:52].[NH2:1][CH:2]1[CH2:3][CH2:4][CH:5]([CH2:8][NH:9][c:10]2[n:11][c:12]([NH:19][CH2:20][c:21]3[c:22]([O:27][C:28]([F:29])([F:30])[F:31])[cH:23][cH:24][cH:25][cH:26]3)[n:13][cH:14][c:15]2[N+:16](=[O:17])[O-:18])[CH2:6][CH2:7]1.[O:53]=[CH:54][N:55]([CH3:56])[CH3:57]>>[N:1]1([CH:2]2[CH2:3][CH2:4][CH:5]([CH2:8][NH:9][c:10]3[n:11][c:12]([NH:19][CH2:20][c:21]4[c:22]([O:27][C:28]([F:29])([F:30])[F:31])[cH:23][cH:24][cH:25][cH:26]4)[n:13][cH:14][c:15]3[N+:16](=[O:17])[O-:18])[CH2:6][CH2:7]2)[CH:33]([C:34](=[O:35])[O:36][C:37]([CH3:38])([CH3:39])[CH3:40])[CH2:41][CH2:42]1

Participants

6

Reactant 5

HCID 6228DimethylformamideHCID 8857Ethyl AcetateHCID 81531DiisopropylethylamineHCID 5107723tert-Butyl 2,4-dibromobutyrateHCID 16202211N4-(4-amino-cyclohexylmethyl)-5-nitro-N2-(2-trifluoromethoxy-benzyl)-pyrimidine-2,4-diamine

Product 1

HCID 578856761-(trans-4-{[(5-Nitro-2-{[2-(trifluoromethoxy)benzyl]amino}pyrimidin-4-yl)amino]methyl}cyclohexyl)azetidine-2-carboxylic acid tert-butyl ester

Sources & evidence

ORD record
ord-09f48e1a0d9a4640b8daff453b81a03c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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