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

HRID 2128868
Notes
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Reaction equation

HRID 2128868 reaction equation
[C:24](#[N:25])[C:26]([CH3:27])([CH3:28])[c:29]1[cH:30][c:31]([C:32](=[O:33])[OH:34])[cH:35][cH:36][cH:37]1.[C:62](=[O:63])([O-:64])[OH:65].[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+: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[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:32]([c:31]1[cH:30][c:29]([C:26]([C:24]#[N:25])([CH3:27])[CH3:28])[cH:37][cH:36][cH:35]1)=[O:33]
ParticipantsSources & evidenceReaction notes

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 571495383-(2-Cyanopropan-2-yl)benzoic acid
HCID 86646079
N-{5-[(3-amino-4-fluorophenyl)(methyl)amino][1,3]thiazolo[5,4-d]pyrimidin-2-yl}acetamide

Product 1

HCID 59507040N-(5-{[2-(acetylamino)[1,3]thiazolo[5,4-d]pyrimidin-5-yl](methyl)amino}-2-fluorophenyl)-3-(1-cyano-1-methylethyl)benzamide

Sources & evidence

ORD record
ord-02e68615e50c4bed99afe191d88b4016
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI
10.1039/C8SC04228D

Reaction notes

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On this pageParticipantsSources & evidenceReaction notes