Sodium ion → tert-butyl 3-(4-amino-3-{4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-1-azetanecarboxylate

HRID 192392Notes

Reaction equation

HRID 192392 reaction equation
[CH3:23][c:24]1[cH:25][c:26]([CH3:49])[c:27]2[c:28]([n:29][c:30]([NH:32][c:33]3[cH:34][cH:35][c:36]([B:39]4[O:40][C:41]([CH3:42])([CH3:43])[C:44]([CH3:45])([CH3:46])[O:47]4)[cH:37][cH:38]3)[o:31]2)[cH:48]1.[CH3:56][O:57][CH2:58][CH2:59][O:60][CH3:61].[NH2:1][c:2]1[c:3]2[c:4]([n:5][cH:6][n:7]1)[n:8]([CH:12]1[CH2:13][N:14]([C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[CH2:15]1)[n:9][c:10]2[I:11].[Na+:50].[Na+:51].[O-:52][C:53](=[O:54])[O-:55].[OH2:62].[cH:63]1[cH:64][cH:65][c:66]([P:67]([Pd:68]([P:69]([c:70]2[cH:71][cH:72][cH:73][cH:74][cH:75]2)([c:76]2[cH:77][cH:78][cH:79][cH:80][cH:81]2)[c:82]2[cH:83][cH:84][cH:85][cH:86][cH:87]2)([P:88]([c:89]2[cH:90][cH:91][cH:92][cH:93][cH:94]2)([c:95]2[cH:96][cH:97][cH:98][cH:99][cH:100]2)[c:101]2[cH:102][cH:103][cH:104][cH:105][cH:106]2)[P:107]([c:108]2[cH:109][cH:110][cH:111][cH:112][cH:113]2)([c:114]2[cH:115][cH:116][cH:117][cH:118][cH:119]2)[c:120]2[cH:121][cH:122][cH:123][cH:124][cH:125]2)([c:126]2[cH:127][cH:128][cH:129][cH:130][cH:131]2)[c:132]2[cH:133][cH:134][cH:135][cH:136][cH:137]2)[cH:138][cH:139]1>>[NH2:1][c:2]1[c:3]2[c:4]([n:5][cH:6][n:7]1)[n:8]([CH:12]1[CH2:13][N:14]([C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[CH2:15]1)[n:9][c:10]2-[c:36]1[cH:35][cH:34][c:33]([NH:32][c:30]2[n:29][c:28]3[c:27]([c:26]([CH3:49])[cH:25][c:24]([CH3:23])[cH:48]3)[o:31]2)[cH:38][cH:37]1

Participants

8

Reactant 7

HCID 923Sodium ion2×HCID 962WaterHCID 80711,2-DimethoxyethaneHCID 19660Carbonate IonHCID 11581347(5,7-Dimethyl-benzoxazol-2-yl)-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-amineHCID 22346992tert-Butyl 3-(4-amino-3-iodo-1H-pyrazolo[3,4-d]pyrimidin-1-yl)azetane-1-carboxylateHCID 178420554HCID 178420554, compound

Product 1

HCID 22347151tert-butyl 3-(4-amino-3-{4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-1-azetanecarboxylate

Sources & evidence

ORD record
ord-78b9638fc39c47648fabc1b6578983ea
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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