Chloride → 5-(3-fluoro-4-(3-(4-fluorophenyl)-1-(4-methoxybenzyl)-1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl)-3-methyl-2-(phenylamino)pyrimidin-4(3H)-one

HRID 145862Notes

Reaction equation

HRID 145862 reaction equation
[C:61](=[O:62])([O-:63])[O-:64].[Cl-:54].[F:1][c:2]1[cH:3][c:4](-[c:28]2[c:29](=[O:42])[n:30]([CH3:41])[c:31]([NH:34][c:35]3[cH:36][cH:37][cH:38][cH:39][cH:40]3)[n:32][cH:33]2)[cH:5][cH:6][c:7]1[O:8][c:9]1[c:10]2[c:11]([n:12][cH:13][cH:14]1)[n:15]([CH2:19][c:20]1[cH:21][cH:22][c:23]([O:26][CH3:27])[cH:24][cH:25]1)[n:16][c:17]2[I:18].[Li+:53].[Na+:65].[Na+:66].[O:55]1[CH2:56][CH2:57][O:58][CH2:59][CH2:60]1.[OH:43][B:44]([OH:45])[c:46]1[cH:47][cH:48][c:49]([F:50])[cH:51][cH:52]1.[cH:67]1[cH:68][cH:69][c:70]([P:71]([Pd:72]([P:73]([c:74]2[cH:75][cH:76][cH:77][cH:78][cH:79]2)([c:80]2[cH:81][cH:82][cH:83][cH:84][cH:85]2)[c:86]2[cH:87][cH:88][cH:89][cH:90][cH:91]2)([P:92]([c:93]2[cH:94][cH:95][cH:96][cH:97][cH:98]2)([c:99]2[cH:100][cH:101][cH:102][cH:103][cH:104]2)[c:105]2[cH:106][cH:107][cH:108][cH:109][cH:110]2)[P:111]([c:112]2[cH:113][cH:114][cH:115][cH:116][cH:117]2)([c:118]2[cH:119][cH:120][cH:121][cH:122][cH:123]2)[c:124]2[cH:125][cH:126][cH:127][cH:128][cH:129]2)([c:130]2[cH:131][cH:132][cH:133][cH:134][cH:135]2)[c:136]2[cH:137][cH:138][cH:139][cH:140][cH:141]2)[cH:142][cH:143]1>>[F:1][c:2]1[cH:3][c:4](-[c:28]2[c:29](=[O:42])[n:30]([CH3:41])[c:31]([NH:34][c:35]3[cH:36][cH:37][cH:38][cH:39][cH:40]3)[n:32][cH:33]2)[cH:5][cH:6][c:7]1[O:8][c:9]1[c:10]2[c:11]([n:12][cH:13][cH:14]1)[n:15]([CH2:19][c:20]1[cH:21][cH:22][c:23]([O:26][CH3:27])[cH:24][cH:25]1)[n:16][c:17]2-[c:46]1[cH:47][cH:48][c:49]([F:50])[cH:51][cH:52]1

Participants

9

Reactant 8

HCID 312ChlorideHCID 923Sodium ion2×HCID 19660Carbonate IonHCID 28486Lithium ionHCID 312751,4-DioxaneHCID 2856454-Fluorophenylboronic acidHCID 685142125-(3-fluoro-4-(3-iodo-1-(4-methoxybenzyl)-1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl)-3-methyl-2-(phenylamino)pyrimidin-4(3H)-oneHCID 178420554HCID 178420554, compound

Product 1

HCID 685153815-(3-fluoro-4-(3-(4-fluorophenyl)-1-(4-methoxybenzyl)-1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl)-3-methyl-2-(phenylamino)pyrimidin-4(3H)-one

Sources & evidence

ORD record
ord-e7d572ea9cc94a408ee7142807f438fd
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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