Citric Acid → 5-isopropyl-N-[6-(4-methoxy-but-2-ynyloxy)-5-(2-methoxy-phenoxy)-2-pyridin-4-yl-pyrimidin-4-yl]-2-pyridine sulfonamide

HRID 157231Notes

Reaction equation

HRID 157231 reaction equation
[CH2:43]([OH:44])[C:45]#[C:46][CH2:47][OH:48].[CH3:36][O:37][CH2:38][C:39]#[C:40][CH2:41][OH:42].[CH3:49][O:50][S:51]([O:52][CH3:53])(=[O:54])=[O:55].[CH:1]([CH3:2])([CH3:3])[c:4]1[cH:5][cH:6][c:7]([S:10](=[O:11])(=[O:12])[NH:13][c:14]2[n:15][c:16](-[c:30]3[cH:31][cH:32][n:33][cH:34][cH:35]3)[n:17][c:18]([Cl:29])[c:19]2[O:20][c:21]2[c:22]([O:27][CH3:28])[cH:23][cH:24][cH:25][cH:26]2)[n:8][cH:9]1.[H-:57].[Na+:56].[O:58]=[CH:59][N:60]([CH3:61])[CH3:62].[OH:63][C:64]([CH2:65][C:66]([C:67](=[O:68])[OH:69])([CH2:70][C:71](=[O:72])[OH:73])[OH:74])=[O:75]>>[CH:1]([CH3:2])([CH3:3])[c:4]1[cH:5][cH:6][c:7]([S:10](=[O:11])(=[O:12])[NH:13][c:14]2[n:15][c:16](-[c:30]3[cH:31][cH:32][n:33][cH:34][cH:35]3)[n:17][c:18]([O:42][CH2:41][C:40]#[C:39][CH2:38][O:37][CH3:36])[c:19]2[O:20][c:21]2[c:22]([O:27][CH3:28])[cH:23][cH:24][cH:25][cH:26]2)[n:8][cH:9]1

Participants

9

Reactant 8

HCID 311Citric AcidHCID 923Sodium ionHCID 6228DimethylformamideHCID 6497Dimethyl SulfateHCID 80662-Butyne-1,4-diolHCID 166653HydrideHCID 5340554-Methoxy-2-butyn-1-olHCID 227294115-isopropyl-N-[6-chloro-5-(o-methoxyphenoxy)-2-(4-pyridyl)-4-pyrimidinyl]-2-pyridine sulfonamide

Product 1

HCID 101447365-isopropyl-N-[6-(4-methoxy-but-2-ynyloxy)-5-(2-methoxy-phenoxy)-2-pyridin-4-yl-pyrimidin-4-yl]-2-pyridine sulfonamide

Sources & evidence

ORD record
ord-878493b369e44c549ba8c62834f7c89d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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