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

HRID 2147990Notes

Reaction equation

HRID 2147990 reaction equation
[C:62](=[O:63])([O-:64])[OH:65].[CH3:24][C:25]([C:26]#[CH:27])([CH3:28])[c:29]1[cH:30][c:31]([C:32](=[O:33])[OH:34])[cH:35][cH:36][cH:37]1.[NH2:1][c:2]1[c:3]([F:23])[cH:4][c:5]([Cl: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+:66].[P-:38]([F:39])([F:40])([F:41])([F:42])([F:43])[F:44].[cH:67]1[cH:68][cH:69][n:70][cH:71][cH:72]1.[n:45]1([O:46][C:47]([N:48]([CH3:49])[CH3:50])=[N+:51]([CH3:52])[CH3:53])[c:54]2[n:55][cH:56][cH:57][cH:58][c:59]2[n:60][n:61]1>>[NH:1]([c:2]1[c:3]([F:23])[cH:4][c:5]([Cl: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:32]([c:31]1[cH:30][c:29]([C:25]([CH3:24])([C:26]#[CH:27])[CH3:28])[cH:37][cH:36][cH:35]1)=[O:33]

Participants

8

Reactant 7

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 1049PyridineHCID 9886HexafluorophosphateHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 862274143-(2-Methylbut-3-yn-2-yl)benzoic acidHCID 86646101N-{5-[(5-amino-2-chloro-4-fluorophenyl)amino][1,3]thiazolo[5,4-d]pyrimidin-2-yl}acetamide

Product 1

HCID 59507001N-(5-{[2-(acetylamino)[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino}-4-chloro-2-fluorophenyl)-3-(1,1-dimethylprop-2-yn-1-yl)benzamide

Sources & evidence

ORD record
ord-f415330a35534c3e910f165818cbb841
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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