Sodium ion → 2-(4-(5-(4-(Difluoromethoxy)phenyl)pyrimidin-2-ylamino)phenyl)-3-hydroxypropanoic acid

HRID 1123469

Reaction equation

HRID 1123469 reaction equation
[Br:1][c:2]1[cH:3][n:4][c:5]([NH:8][c:9]2[cH:10][cH:11][c:12]([CH:15]([C:16](=[O:17])[OH:18])[CH2:19][OH:20])[cH:13][cH:14]2)[n:6][cH:7]1.[C:40](=[O:41])([O-:42])[O-:43].[CH2:46]1[O:47][CH2:48][CH2:49][O:50][CH2:51]1.[F:21][CH:22]([O:23][c:24]1[cH:25][cH:26][c:27]([B:30]2[O:31][C:32]([CH3:33])([CH3:34])[C:35]([CH3:36])([CH3:37])[O:38]2)[cH:28][cH:29]1)[F:39].[Na+:44].[Na+:45].[cH:52]1[cH:53][cH:54][c:55]([P:56]([Pd:57]([P:58]([c:59]2[cH:60][cH:61][cH:62][cH:63][cH:64]2)([c:65]2[cH:66][cH:67][cH:68][cH:69][cH:70]2)[c:71]2[cH:72][cH:73][cH:74][cH:75][cH:76]2)([P:77]([c:78]2[cH:79][cH:80][cH:81][cH:82][cH:83]2)([c:84]2[cH:85][cH:86][cH:87][cH:88][cH:89]2)[c:90]2[cH:91][cH:92][cH:93][cH:94][cH:95]2)[P:96]([c:97]2[cH:98][cH:99][cH:100][cH:101][cH:102]2)([c:103]2[cH:104][cH:105][cH:106][cH:107][cH:108]2)[c:109]2[cH:110][cH:111][cH:112][cH:113][cH:114]2)([c:115]2[cH:116][cH:117][cH:118][cH:119][cH:120]2)[c:121]2[cH:122][cH:123][cH:124][cH:125][cH:126]2)[cH:127][cH:128]1>>[c:2]1(-[c:27]2[cH:26][cH:25][c:24]([O:23][CH:22]([F:21])[F:39])[cH:29][cH:28]2)[cH:3][n:4][c:5]([NH:8][c:9]2[cH:10][cH:11][c:12]([CH:15]([C:16](=[O:17])[OH:18])[CH2:19][OH:20])[cH:13][cH:14]2)[n:6][cH:7]1

Participants

7

Reactant 6

HCID 923Sodium ion2×HCID 19660Carbonate IonHCID 312751,4-DioxaneHCID 220323032-(4-(Difluoromethoxy)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolaneHCID 687270502-(4-(5-Bromopyrimidin-2-ylamino)phenyl)-3-hydroxypropanoic acidHCID 178420554HCID 178420554, compound

Product 1

HCID 585422202-(4-(5-(4-(Difluoromethoxy)phenyl)pyrimidin-2-ylamino)phenyl)-3-hydroxypropanoic acid

Sources & evidence

ORD record
ord-5925e671b46f4f6fa023ef6a881f4adb
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Linked notes

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