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

HRID 1545369Notes

Reaction equation

HRID 1545369 reaction equation
[C:23](#[N:24])[C:25]([CH3:26])([O:27][c:28]1[cH:29][c:30]([C:31](=[O:32])[OH:33])[cH:34][cH:35][cH:36]1)[CH3:37].[C:62](=[O:63])([O-:64])[OH:65].[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+: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][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:31]([c:30]1[cH:29][c:28]([O:27][C:25]([C:23]#[N:24])([CH3:26])[CH3:37])[cH:36][cH:35][cH:34]1)=[O:32]

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 668104733-(1-Cyano-1-methylethoxy)benzoic acidHCID 86646095N-{5-[(5-amino-2-methylphenyl)amino][1,3]thiazolo[5,4-d]pyrimidin-2-yl}acetamide

Product 1

HCID 59507068N-(3-{[2-(acetylamino)[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino}-4-methylphenyl)-3-(1-cyano-1-methylethoxy)benzamide

Sources & evidence

ORD record
ord-5a51d60eb61c4431ae0d0ce0139b3ef2
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

Loading…