Ethanol → 4-(1-Methylazetidin-3-yl)piperazine-1-carboxylic acid {4-[2-fluoro-4-(3-phenylacetylthioureido)phenoxy]pyridin-2-yl}amide

HRID 109824Notes

Reaction equation

HRID 109824 reaction equation
[C:30]12([CH2:31][S:32]([OH:33])(=[O:34])=[O:35])[C:36]([CH3:37])([CH3:38])[CH:39]([CH2:40][CH2:41]1)[CH2:42][C:43]2=[O:44].[CH3:62][CH2:63][OH:64].[CH3:65][c:66]1[cH:67][cH:68][cH:69][cH:70][cH:71]1.[CH3:72][CH2:73][O:74][CH2:75][CH3:76].[CH3:77][CH2:78][O:79][C:80](=[O:81])[CH3:82].[NH2:1][c:2]1[cH:3][c:4]([F:29])[c:5]([O:6][c:7]2[cH:8][c:9]([NH:13][C:14](=[O:15])[N:16]3[CH2:17][CH2:18][N:19]([CH:22]4[CH2:23][N:24]([CH3:26])[CH2:25]4)[CH2:20][CH2:21]3)[n:10][cH:11][cH:12]2)[cH:27][cH:28]1.[Na+:57].[OH:58][C:59](=[O:60])[O-:61].[c:45]1([CH2:51][C:52](=[O:53])[N:54]=[C:55]=[S:56])[cH:46][cH:47][cH:48][cH:49][cH:50]1>>[NH:1]([c:2]1[cH:3][c:4]([F:29])[c:5]([O:6][c:7]2[cH:8][c:9]([NH:13][C:14](=[O:15])[N:16]3[CH2:17][CH2:18][N:19]([CH:22]4[CH2:23][N:24]([CH3:26])[CH2:25]4)[CH2:20][CH2:21]3)[n:10][cH:11][cH:12]2)[cH:27][cH:28]1)[C:55]([NH:54][C:52]([CH2:51][c:45]1[cH:46][cH:47][cH:48][cH:49][cH:50]1)=[O:53])=[S:56]

Participants

10

Reactant 9

HCID 702EthanolHCID 769Bicarbonate IonHCID 923Sodium ionHCID 1140TolueneHCID 3283Diethyl EtherHCID 8857Ethyl AcetateHCID 18462Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-HCID 12454157Phenylacetyl isothiocyanateHCID 576776664-(1-Methylazetidin-3-yl)piperazine-1-carboxylic acid [4-(4-amino-2-fluorophenoxy)pyridin-2-yl]amide

Product 1

HCID 576774504-(1-Methylazetidin-3-yl)piperazine-1-carboxylic acid {4-[2-fluoro-4-(3-phenylacetylthioureido)phenoxy]pyridin-2-yl}amide

Sources & evidence

ORD record
ord-1f1238685c864bdea173eea4143e32f8
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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