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

HRID 1220179Notes

Reaction equation

HRID 1220179 reaction equation
[C:63](=[O:64])([O-:65])[OH:66].[F:25][C:26]([O:27][c:28]1[cH:29][c:30]([C:31](=[O:32])[OH:33])[cH:34][cH:35][cH:36]1)([F:37])[F:38].[NH2:1][c:2]1[cH:3][c:4]([N: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:22]2[CH2:23][CH2:24]2)[cH:5][cH:6][cH:7]1.[Na+:67].[P-:39]([F:40])([F:41])([F:42])([F:43])([F:44])[F:45].[cH:68]1[cH:69][cH:70][n:71][cH:72][cH:73]1.[n:46]1([O:47][C:48]([N:49]([CH3:50])[CH3:51])=[N+:52]([CH3:53])[CH3:54])[c:55]2[n:56][cH:57][cH:58][cH:59][c:60]2[n:61][n:62]1>>[NH:1]([c:2]1[cH:3][c:4]([N: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:22]2[CH2:23][CH2:24]2)[cH:5][cH:6][cH:7]1)[C:31]([c:30]1[cH:29][c:28]([O:27][C:26]([F:25])([F:37])[F:38])[cH:36][cH:35][cH:34]1)=[O:32]

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 86646086N-{5-[(3-aminophenyl)(cyclopropyl)amino][1,3]thiazolo[5,4-d]pyrimidin-2-yl}acetamide

Product 1

HCID 59506939N-(3-{[2-(acetylamino)[1,3]thiazolo[5,4-d]pyrimidin-5-yl](cyclopropyl)amino}phenyl)-3-(trifluoromethoxy)benzamide

Sources & evidence

ORD record
ord-faa25ca56cb14eb7847ff32e37eca0d6
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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