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

HRID 1562192Notes

Reaction equation

HRID 1562192 reaction equation
[C:63](=[O:64])([O-:65])[OH:66].[Cl:24][c:25]1[c:26]([C:27](=[O:28])[OH:29])[cH:30][cH:31][cH:32][c:33]1[C:34]([CH3:35])([CH3:36])[C:37]#[N:38].[NH2:1][c:2]1[cH:3][c:4]([N:9]([c:10]2[n:11][cH:12][c:13]3[c:14]([n:15]2)[s:16][c:17]([NH:19][C:20]([CH3:21])=[O:22])[n:18]3)[CH3:23])[cH:5][cH:6][c:7]1[F:8].[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:9]([c:10]2[n:11][cH:12][c:13]3[c:14]([n:15]2)[s:16][c:17]([NH:19][C:20]([CH3:21])=[O:22])[n:18]3)[CH3:23])[cH:5][cH:6][c:7]1[F:8])[C:27]([c:26]1[c:25]([Cl:24])[c:33]([C:34]([CH3:35])([CH3:36])[C:37]#[N:38])[cH:32][cH:31][cH:30]1)=[O:28]

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 668102752-Chloro-3-(1-cyano-1-methylethyl)benzoic acidHCID 86646079HCID 86646079, compound

Product 1

HCID 59506995N-(5-{[2-(acetylamino)[1,3]thiazolo[5,4-d]pyrimidin-5-yl](methyl)amino}-2-fluorophenyl)-2-chloro-3-(1-cyano-1-methylethyl)benzamide

Sources & evidence

ORD record
ord-9543369eb2754c43bdfc32f187c5ddfc
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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