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Ethanol → 4-(1-Methylazetidin-3-yl)piperazine-1-carboxylic acid [6-(2-fluoro-4-{3-[2-(4-fluorophenyl)acetyl]thioureido}phenoxy)pyrimidin-4-yl]amide

HRID 205542
Notes
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Reaction equation

HRID 205542 reaction equation
[C:1]12([CH2:2][S:3]([OH:4])(=[O:5])=[O:6])[C:7]([CH3:8])([CH3:9])[CH:10]([CH2:11][CH2:12]1)[CH2:13][C:14]2=[O:15].[CH3:58][CH2:59][OH:60].[CH3:61][c:62]1[cH:63][cH:64][cH:65][cH:66][cH:67]1.[F:45][c:46]1[cH:47][cH:48][c:49]([CH2:52][C:53](=[O:54])[N:55]=[C:56]=[S:57])[cH:50][cH:51]1.[NH2:16][c:17]1[cH:18][c:19]([F:44])[c:20]([O:21][c:22]2[cH:23][c:24]([NH:28][C:29](=[O:30])[N:31]3[CH2:32][CH2:33][N:34]([CH:37]4[CH2:38][N:39]([CH3:41])[CH2:40]4)[CH2:35][CH2:36]3)[n:25][cH:26][n:27]2)[cH:42][cH:43]1>>[NH:16]([c:17]1[cH:18][c:19]([F:44])[c:20]([O:21][c:22]2[cH:23][c:24]([NH:28][C:29](=[O:30])[N:31]3[CH2:32][CH2:33][N:34]([CH:37]4[CH2:38][N:39]([CH3:41])[CH2:40]4)[CH2:35][CH2:36]3)[n:25][cH:26][n:27]2)[cH:42][cH:43]1)[C:56]([NH:55][C:53]([CH2:52][c:49]1[cH:48][cH:47][c:46]([F:45])[cH:51][cH:50]1)=[O:54])=[S:57]
ParticipantsSources & evidenceReaction notes

Participants

6

Reactant 5

HCID 702EthanolHCID 1140TolueneHCID 18462Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-HCID 231532482-(4-Fluorophenyl)acetyl isothiocyanateHCID 576776494-(1-Methylazetidin-3-yl)piperazine-1-carboxylic acid [6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]amide

Product 1

HCID 57677521
4-(1-Methylazetidin-3-yl)piperazine-1-carboxylic acid [6-(2-fluoro-4-{3-[2-(4-fluorophenyl)acetyl]thioureido}phenoxy)pyrimidin-4-yl]amide

Sources & evidence

ORD record
ord-b930774ab0004f18aedccb99940f0fc4
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI
10.1039/C8SC04228D

Reaction notes

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