1,2-Dichloroethane → Tert-butyl 3-({4-[({2-[methyl(methylsulfonyl)amino]pyridin-3-yl}methyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl}amino)benzoate

HRID 178920

Reaction equation

HRID 178920 reaction equation
[C:40]([OH:41])(=[O:42])[CH3:43].[CH3:1][C:2]([OH:3])([CH3:4])[CH3:5].[CH:6]([N:7]([CH2:8][CH3:9])[CH:10]([CH3:11])[CH3:12])([CH3:13])[CH3:14].[Cl:15][c:16]1[n:17][c:18]([NH:26][c:27]2[cH:28][c:29]([C:30](=[O:31])[O:32][C:33]([CH3:34])([CH3:35])[CH3:36])[cH:37][cH:38][cH:39]2)[n:19][cH:20][c:21]1[C:22]([F:23])([F:24])[F:25].[Cl:58][CH2:59][CH2:60][Cl:61].[NH2:44][CH2:45][c:46]1[c:47]([N:52]([S:53](=[O:54])(=[O:55])[CH3:56])[CH3:57])[n:48][cH:49][cH:50][cH:51]1>>[c:16]1([NH:44][CH2:45][c:46]2[c:47]([N:52]([S:53](=[O:54])(=[O:55])[CH3:56])[CH3:57])[n:48][cH:49][cH:50][cH:51]2)[n:17][c:18]([NH:26][c:27]2[cH:28][c:29]([C:30](=[O:31])[O:32][C:33]([CH3:34])([CH3:35])[CH3:36])[cH:37][cH:38][cH:39]2)[n:19][cH:20][c:21]1[C:22]([F:23])([F:24])[F:25]

Participants

7

Reactant 6

HCID 111,2-DichloroethaneHCID 176Acetic AcidHCID 6386tert-ButanolHCID 81531DiisopropylethylamineHCID 45480403N-(3-(aminomethyl)pyridin-2-yl)-N-methylmethanesulfonamideHCID 57584682Tert-butyl 3-({4-chloro-5-(trifluoromethyl)pyrimidin-2-yl}amino)benzoate

Product 1

HCID 25116907Tert-butyl 3-({4-[({2-[methyl(methylsulfonyl)amino]pyridin-3-yl}methyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl}amino)benzoate

Sources & evidence

ORD record
ord-6a84019b25e04f2fbc38b37d2dde926d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Linked notes

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