Bicarbonate Ion → 1-(3-Diethylaminopropyl)-3-[4-(2-fluoro-4-{3-[2-(4-fluorophenyl)acetyl]thioureido}phenoxy)pyridin-2-yl]-1-methylurea

HRID 1535289Notes

Reaction equation

HRID 1535289 reaction equation
[CH2:40]([CH3:41])[N:42]([CH2:43][CH2:44][CH2:45][NH:46][CH3:47])[CH2:48][CH3:49].[CH3:60][CH2:61][O:62][C:63](=[O:64])[CH3:65].[CH3:66][N:67]([CH3:68])[CH:69]=[O:70].[CH3:71][CH2:72][N:73]([CH2:74][CH3:75])[CH2:76][CH3:77].[Cl:30][C:31]([O:32][c:33]1[cH:34][cH:35][cH:36][cH:37][cH:38]1)=[O:39].[NH2:1][c:2]1[n:3][cH:4][cH:5][c:6]([O:8][c:9]2[c:10]([F:29])[cH:11][c:12]([NH:15][C:16](=[S:17])[NH:18][C:19]([CH2:20][c:21]3[cH:22][cH:23][c:24]([F:27])[cH:25][cH:26]3)=[O:28])[cH:13][cH:14]2)[cH:7]1.[Na+:50].[O:55]1[CH2:56][CH2:57][CH2:58][CH2:59]1.[OH:51][C:52]([O-:53])=[O:54]>>[NH:1]([c:2]1[n:3][cH:4][cH:5][c:6]([O:8][c:9]2[c:10]([F:29])[cH:11][c:12]([NH:15][C:16](=[S:17])[NH:18][C:19]([CH2:20][c:21]3[cH:22][cH:23][c:24]([F:27])[cH:25][cH:26]3)=[O:28])[cH:13][cH:14]2)[cH:7]1)[C:52]([N:46]([CH2:45][CH2:44][CH2:43][N:42]([CH2:40][CH3:41])[CH2:48][CH3:49])[CH3:47])=[O:54]

Participants

10

Reactant 9

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 6228DimethylformamideHCID 8028TetrahydrofuranHCID 8471TriethylamineHCID 8857Ethyl AcetateHCID 15891Phenyl chloroformateHCID 79577N,N-Diethyl-N'-methyl-1,3-propanediamineHCID 231530171-[4-(2-Aminopyridin-4-yloxy)-3-fluorophenyl]-3-[(4-fluorophenyl)acetyl]thiourea

Product 1

HCID 576777261-(3-Diethylaminopropyl)-3-[4-(2-fluoro-4-{3-[2-(4-fluorophenyl)acetyl]thioureido}phenoxy)pyridin-2-yl]-1-methylurea

Sources & evidence

ORD record
ord-3eb52cd3cfd64333812fcd1929ba5bec
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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