Bicarbonate Ion → {3-chloro-2-hydroxy-5-[3-(2-methoxy-phenyl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-phenyl}-[4-(2-diethylamino-ethyl)-piperazin-1-yl]-methanone

HRID 1219731Notes

Reaction equation

HRID 1219731 reaction equation
[C:57](=[O:58])([OH:59])[O-:60].[CH2:29]([CH3:30])[N:31]([CH2:32][CH2:33][N:34]1[CH2:35][CH2:36][NH:37][CH2:38][CH2:39]1)[CH2:40][CH3:41].[CH3:62][C:63]#[N:64].[CH3:71][CH2:72][O:73][C:74](=[O:75])[CH3:76].[Cl:1][c:2]1[c:3]([OH:28])[c:4]([C:5](=[O:6])[OH:7])[cH:8][c:9](-[c:11]2[cH:12][c:13]3[c:14]([n:15][cH:16]2)[nH:17][n:18][c:19]3-[c:20]2[c:21]([O:26][CH3:27])[cH:22][cH:23][cH:24][cH:25]2)[cH:10]1.[Na+:61].[O:42]=[C:43]1[N:44]([P:45]([Cl:46])([N:47]2[CH2:48][CH2:49][O:50][C:51]2=[O:52])=[O:53])[CH2:54][CH2:55][O:56]1.[O:65]=[CH:66][N:67]([CH3:68])[CH3:69].[OH2:70]>>[Cl:1][c:2]1[c:3]([OH:28])[c:4]([C:5](=[O:7])[N:37]2[CH2:36][CH2:35][N:34]([CH2:33][CH2:32][N:31]([CH2:29][CH3:30])[CH2:40][CH3:41])[CH2:39][CH2:38]2)[cH:8][c:9](-[c:11]2[cH:12][c:13]3[c:14]([n:15][cH:16]2)[nH:17][n:18][c:19]3-[c:20]2[c:21]([O:26][CH3:27])[cH:22][cH:23][cH:24][cH:25]2)[cH:10]1

Participants

10

Reactant 9

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 962WaterHCID 6228DimethylformamideHCID 6342AcetonitrileHCID 8857Ethyl AcetateHCID 152842Bis(2-oxo-3-oxazolidinyl)phosphinic chlorideHCID 2736105N,N-Diethyl-2-(piperazin-1-yl)ethan-1-amineHCID 1784893953-chloro-2-hydroxy-5-[3-(2-methoxy-phenyl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-benzoic acid

Product 1

HCID 178464031{3-chloro-2-hydroxy-5-[3-(2-methoxy-phenyl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-phenyl}-[4-(2-diethylamino-ethyl)-piperazin-1-yl]-methanone

Sources & evidence

ORD record
ord-24cd599f73b54796a1f487ef17f34145
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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