Sodium ion → 1-(5-(3-(4-Amino-6-methyl-1,3,5-triazin-2-yl)-5-chloropyridin-2-ylamino)pyridin-2-yl)-3-(4-(2-methoxyethoxy)phenyl)urea

HRID 90836Notes

Reaction equation

HRID 90836 reaction equation
[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][N:8]([c:9]2[n:10][c:11](-[c:16]3[c:17]([NH:23][c:24]4[cH:25][cH:26][c:27]([NH:30][C:31](=[O:32])[NH:33][c:34]5[cH:35][cH:36][c:37]([O:40][CH2:41][CH2:42][O:43][CH3:44])[cH:38][cH:39]5)[n:28][cH:29]4)[n:18][cH:19][c:20]([Cl:22])[cH:21]3)[n:12][c:13]([CH3:15])[n:14]2)[CH2:45][c:46]2[cH:47][cH:48][c:49]([O:50][CH3:51])[cH:52][cH:53]2)[cH:54][cH:55]1.[CH:70]([OH:71])([CH3:72])[CH3:73].[Cl:81][CH:82]([Cl:83])[Cl:84].[F:74][C:75]([F:76])([F:77])[C:78]([OH:79])=[O:80].[Na+:64].[Na+:65].[O-:66][C:67](=[O:68])[O-:69].[OH:56][S:57]([C:58]([F:59])([F:60])[F:61])(=[O:62])=[O:63]>>[NH2:8][c:9]1[n:10][c:11](-[c:16]2[c:17]([NH:23][c:24]3[cH:25][cH:26][c:27]([NH:30][C:31](=[O:32])[NH:33][c:34]4[cH:35][cH:36][c:37]([O:40][CH2:41][CH2:42][O:43][CH3:44])[cH:38][cH:39]4)[n:28][cH:29]3)[n:18][cH:19][c:20]([Cl:22])[cH:21]2)[n:12][c:13]([CH3:15])[n:14]1

Participants

8

Reactant 7

HCID 923Sodium ion2×HCID 3776IsopropanolHCID 6212ChloroformHCID 6422Trifluoroacetic acidHCID 19660Carbonate IonHCID 62406Trifluoromethanesulfonic acidHCID 666121101-(5-(3-(4-(Bis(4-methoxybenzyl)amino)-6-methyl-1,3,5-triazin-2-yl)-5-chloropyridin-2-ylamino)pyridin-2-yl)-3-(4-(2-methoxyethoxy)phenyl)urea

Product 1

HCID 595482811-(5-(3-(4-Amino-6-methyl-1,3,5-triazin-2-yl)-5-chloropyridin-2-ylamino)pyridin-2-yl)-3-(4-(2-methoxyethoxy)phenyl)urea

Sources & evidence

ORD record
ord-8714084590dd4613b3c9f44734014c49
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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