Ethanol → 3-{4-[2-Fluoro-4-(3-phenylacetylthioureido)phenoxy]pyridin-2-yl}-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea

HRID 119435Notes

Reaction equation

HRID 119435 reaction equation
[CH3:62][C:63]#[N:64].[CH3:65][CH2:66][OH:67].[CH3:68][CH2:69][O:70][CH2:71][CH3:72].[CH3:73][CH2:74][O:75][C:76](=[O:77])[CH3:78].[K+:11].[NH2:20][c:21]1[cH:22][c:23]([F:49])[c:24]([O:25][c:26]2[cH:27][c:28]([NH:32][C:33]([N:34]([CH2:35][CH2:36][CH2:37][N:38]3[CH2:39][CH2:40][N:41]([CH3:44])[CH2:42][CH2:43]3)[CH3:45])=[O:46])[n:29][cH:30][cH:31]2)[cH:47][cH:48]1.[Na+:15].[OH:16][C:17](=[O:18])[O-:19].[S-:12][C:13]#[N:14].[c:1]1([CH2:2][C:3]([Cl:4])=[O:5])[cH:6][cH:7][cH:8][cH:9][cH:10]1.[c:50]1([CH2:56][C:57](=[O:58])[N:59]=[C:60]=[S:61])[cH:51][cH:52][cH:53][cH:54][cH:55]1>>[NH:20]([c:21]1[cH:22][c:23]([F:49])[c:24]([O:25][c:26]2[cH:27][c:28]([NH:32][C:33]([N:34]([CH2:35][CH2:36][CH2:37][N:38]3[CH2:39][CH2:40][N:41]([CH3:44])[CH2:42][CH2:43]3)[CH3:45])=[O:46])[n:29][cH:30][cH:31]2)[cH:47][cH:48]1)[C:60]([NH:59][C:57]([CH2:56][c:50]1[cH:51][cH:52][cH:53][cH:54][cH:55]1)=[O:58])=[S:61]

Participants

12

Reactant 11

HCID 702EthanolHCID 769Bicarbonate IonHCID 813Potassium CationHCID 923Sodium ionHCID 3283Diethyl EtherHCID 6342AcetonitrileHCID 7679Phenylacetyl chlorideHCID 8857Ethyl AcetateHCID 9322ThiocyanateHCID 12454157Phenylacetyl isothiocyanateHCID 231533523-[4-(4-Amino-2-fluorophenoxy)pyridin-2-yl]-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea

Product 1

HCID 576773983-{4-[2-Fluoro-4-(3-phenylacetylthioureido)phenoxy]pyridin-2-yl}-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea

Sources & evidence

ORD record
ord-d7f169f232894d4db8172c600efd2b20
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

Loading…