Bicarbonate Ion → N-(3-{[2-(acetylamino)[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino}-4-methylphenyl)-3-(trifluoromethoxy)benzamide

HRID 1126327Notes

Reaction equation

HRID 1126327 reaction equation
[C:61](=[O:62])([O-:63])[OH:64].[F:23][C:24]([O:25][c:26]1[cH:27][c:28]([C:29](=[O:30])[OH:31])[cH:32][cH:33][cH:34]1)([F:35])[F:36].[NH2:1][c:2]1[cH:3][cH:4][c:5]([CH3:22])[c:6]([NH:8][c:9]2[n:10][cH:11][c:12]3[c:13]([n:14]2)[s:15][c:16]([NH:18][C:19]([CH3:20])=[O:21])[n:17]3)[cH:7]1.[Na+:65].[P-:37]([F:38])([F:39])([F:40])([F:41])([F:42])[F:43].[cH:66]1[cH:67][cH:68][n:69][cH:70][cH:71]1.[n:44]1([O:45][C:46]([N:47]([CH3:48])[CH3:49])=[N+:50]([CH3:51])[CH3:52])[c:53]2[n:54][cH:55][cH:56][cH:57][c:58]2[n:59][n:60]1>>[NH:1]([c:2]1[cH:3][cH:4][c:5]([CH3:22])[c:6]([NH:8][c:9]2[n:10][cH:11][c:12]3[c:13]([n:14]2)[s:15][c:16]([NH:18][C:19]([CH3:20])=[O:21])[n:17]3)[cH:7]1)[C:29]([c:28]1[cH:27][c:26]([O:25][C:24]([F:23])([F:35])[F:36])[cH:34][cH:33][cH:32]1)=[O:30]

Participants

8

Reactant 7

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 1049PyridineHCID 9886HexafluorophosphateHCID 660963-(Trifluoromethoxy)benzoic acidHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 86646095N-{5-[(5-amino-2-methylphenyl)amino][1,3]thiazolo[5,4-d]pyrimidin-2-yl}acetamide

Product 1

HCID 59507018N-(3-{[2-(acetylamino)[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino}-4-methylphenyl)-3-(trifluoromethoxy)benzamide

Sources & evidence

ORD record
ord-98b815163aca47ef90b25d5bfe82df90
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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