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

HRID 136560Notes

Reaction equation

HRID 136560 reaction equation
[C:25](#[N:26])[C:27]([CH3:28])([CH3:29])[c:30]1[cH:31][c:32]([C:33](=[O:34])[OH:35])[cH:36][cH:37][cH:38]1.[C:63](=[O:64])([O-:65])[OH:66].[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:33]([c:32]1[cH:31][c:30]([C:27]([C:25]#[N:26])([CH3:28])[CH3:29])[cH:38][cH:37][cH:36]1)=[O:34]

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

Product 1

HCID 59506990N-(3-{[2-(acetylamino)[1,3]thiazolo[5,4-d]pyrimidin-5-yl](cyclopropyl)amino}phenyl)-3-(1-cyano-1-methylethyl)benzamide

Sources & evidence

ORD record
ord-13d7872d9ac641e69ac0e9b96aa6feac
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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