Sodium ion → N1-{4-[4-amino-1-(4-hydroxy-2-cyclopentenyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}-2-fluoro-4-trifluoromethylbenzamide

HRID 1539207Notes

Reaction equation

HRID 1539207 reaction equation
[C:50](=[O:51])([O-:52])[O-:53].[CH3:18][O:19][c:20]1[c:21]([NH:35][C:36]([c:37]2[c:38]([F:47])[cH:39][c:40]([C:43]([F:44])([F:45])[F:46])[cH:41][cH:42]2)=[O:48])[cH:22][cH:23][c:24]([B:26]2[O:27][C:28]([CH3:29])([CH3:30])[C:31]([CH3:32])([CH3:33])[O:34]2)[cH:25]1.[CH3:56][O:57][CH2:58][CH2:59][O:60][CH3:61].[NH2:1][c:2]1[c:3]2[c:4]([n:5][cH:6][n:7]1)[n:8]([CH:12]1[CH:13]=[CH:14][CH:15]([OH:17])[CH2:16]1)[n:9][c:10]2[I:11].[Na+:54].[Na+:55].[OH2:49].[OH2:62]>>[NH2:1][c:2]1[c:3]2[c:4]([n:5][cH:6][n:7]1)[n:8]([CH:12]1[CH:13]=[CH:14][CH:15]([OH:17])[CH2:16]1)[n:9][c:10]2-[c:24]1[cH:23][cH:22][c:21]([NH:35][C:36]([c:37]2[c:38]([F:47])[cH:39][c:40]([C:43]([F:44])([F:45])[F:46])[cH:41][cH:42]2)=[O:48])[c:20]([O:19][CH3:18])[cH:25]1

Participants

7

Reactant 6

HCID 923Sodium ion2×HCID 962Water2×HCID 80711,2-DimethoxyethaneHCID 19660Carbonate IonHCID 223473184-(4-amino-3-iodo-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-2-cyclopenten-1-olHCID 22347319N1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-fluoro-4-(trifluoromethyl)benzamide

Product 1

HCID 22347104N1-{4-[4-amino-1-(4-hydroxy-2-cyclopentenyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}-2-fluoro-4-trifluoromethylbenzamide

Sources & evidence

ORD record
ord-5ef113b13a9e4613ab11b4dad038697d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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