Sodium ion → Pyrazolo[3,4-d]pyrimidine 3

HRID 305263Notes

Reaction equation

HRID 305263 reaction equation
[CH3:53][O:54][CH2:55][CH2:56][O:57][CH3:58].[I:23][c:24]1[n:25][n:26]([CH:34]2[CH2:35][CH2:36][CH:37]([N:40]3[CH2:41][CH2:42][N:43]([CH3:46])[CH2:44][CH2:45]3)[CH2:38][CH2:39]2)[c:27]2[n:28][cH:29][n:30][c:31]([NH2:33])[c:32]12.[Na+:47].[Na+:48].[O-:49][C:50](=[O:51])[O-:52].[OH2:59].[c:1]1([NH:7][c:8]2[cH:9][cH:10][c:11]([B:14]3[O:15][C:16]([CH3:17])([CH3:18])[C:19]([CH3:20])([CH3:21])[O:22]3)[cH:12][cH:13]2)[cH:2][cH:3][cH:4][cH:5][cH:6]1.[cH:60]1[cH:61][cH:62][c:63]([P:64]([Pd:65]([P:66]([c:67]2[cH:68][cH:69][cH:70][cH:71][cH:72]2)([c:73]2[cH:74][cH:75][cH:76][cH:77][cH:78]2)[c:79]2[cH:80][cH:81][cH:82][cH:83][cH:84]2)([P:85]([c:86]2[cH:87][cH:88][cH:89][cH:90][cH:91]2)([c:92]2[cH:93][cH:94][cH:95][cH:96][cH:97]2)[c:98]2[cH:99][cH:100][cH:101][cH:102][cH:103]2)[P:104]([c:105]2[cH:106][cH:107][cH:108][cH:109][cH:110]2)([c:111]2[cH:112][cH:113][cH:114][cH:115][cH:116]2)[c:117]2[cH:118][cH:119][cH:120][cH:121][cH:122]2)([c:123]2[cH:124][cH:125][cH:126][cH:127][cH:128]2)[c:129]2[cH:130][cH:131][cH:132][cH:133][cH:134]2)[cH:135][cH:136]1>>[c:1]1([NH:7][c:8]2[cH:9][cH:10][c:11](-[c:24]3[n:25][n:26]([CH:34]4[CH2:35][CH2:36][CH:37]([N:40]5[CH2:41][CH2:42][N:43]([CH3:46])[CH2:44][CH2:45]5)[CH2:38][CH2:39]4)[c:27]4[n:28][cH:29][n:30][c:31]([NH2:33])[c:32]34)[cH:12][cH:13]2)[cH:2][cH:3][cH:4][cH:5][cH:6]1

Participants

8

Reactant 7

HCID 923Sodium ion2×HCID 962WaterHCID 80711,2-DimethoxyethaneHCID 19660Carbonate IonHCID 208170473-iodo-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amineHCID 22347219N-Phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)anilineHCID 178420554HCID 178420554, compound

Product 1

HCID 6539954Pyrazolo[3,4-d]pyrimidine 3

Sources & evidence

ORD record
ord-bd8c49d391a04b18a0cc4670993d4c78
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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