Ethanol → 1-[1-(2-Dimethylaminoethyl)piperidin-4-yl]-3-{6-[2-fluoro-4-(3-phenylacetylthioureido)phenoxy]pyrimidin-4-yl}-1-methylurea

HRID 1560186Notes

Reaction equation

HRID 1560186 reaction equation
[C:32]12([CH2:33][S:34]([OH:35])(=[O:36])=[O:37])[C:38]([CH3:39])([CH3:40])[CH:41]([CH2:42][CH2:43]1)[CH2:44][C:45]2=[O:46].[CH3:59][CH2:60][CH2:61][CH2:62][CH2:63][CH3:64].[CH3:65][CH2:66][OH:67].[CH3:68][c:69]1[cH:70][cH:71][cH:72][cH:73][cH:74]1.[CH3:75][CH2:76][O:77][CH2:78][CH3:79].[NH2:1][c:2]1[cH:3][c:4]([F:31])[c:5]([O:6][c:7]2[cH:8][c:9]([NH:13][C:14]([N:15]([CH3:16])[CH:17]3[CH2:18][CH2:19][N:20]([CH2:23][CH2:24][N:25]([CH3:26])[CH3:27])[CH2:21][CH2:22]3)=[O:28])[n:10][cH:11][n:12]2)[cH:29][cH:30]1.[c:47]1([CH2:53][C:54](=[O:55])[N:56]=[C:57]=[S:58])[cH:48][cH:49][cH:50][cH:51][cH:52]1>>[NH:1]([c:2]1[cH:3][c:4]([F:31])[c:5]([O:6][c:7]2[cH:8][c:9]([NH:13][C:14]([N:15]([CH3:16])[CH:17]3[CH2:18][CH2:19][N:20]([CH2:23][CH2:24][N:25]([CH3:26])[CH3:27])[CH2:21][CH2:22]3)=[O:28])[n:10][cH:11][n:12]2)[cH:29][cH:30]1)[C:57]([NH:56][C:54]([CH2:53][c:47]1[cH:48][cH:49][cH:50][cH:51][cH:52]1)=[O:55])=[S:58]

Participants

8

Reactant 7

HCID 702EthanolHCID 1140TolueneHCID 3283Diethyl EtherHCID 8058HexaneHCID 18462Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-HCID 12454157Phenylacetyl isothiocyanateHCID 231530283-[6-(4-Amino-2-fluorophenoxy)pyrimidin-4-yl]-1-[1-(2-dimethylaminoethyl)piperidin-4-yl]-1-methylurea

Product 1

HCID 576774581-[1-(2-Dimethylaminoethyl)piperidin-4-yl]-3-{6-[2-fluoro-4-(3-phenylacetylthioureido)phenoxy]pyrimidin-4-yl}-1-methylurea

Sources & evidence

ORD record
ord-f0210cdb195b43bb96d9078d13884238
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

Loading…