Sodium ion → Trans-N2-(4-{4-amino-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-fluorophenyl)-1,3-benzoxazol-2-amine

HRID 2155505Notes

Reaction equation

HRID 2155505 reaction equation
[C:52](=[O:53])([O-:54])[O-:55].[CH3:58][O:59][CH2:60][CH2:61][O:62][CH3:63].[F:25][c:26]1[c:27]([NH:41][c:42]2[o:43][c:44]3[c:45]([n:46]2)[cH:47][cH:48][cH:49][cH:50]3)[cH:28][cH:29][c:30]([B:32]2[O:33][C:34]([CH3:35])([CH3:36])[C:37]([CH3:38])([CH3:39])[O:40]2)[cH:31]1.[I:1][c:2]1[n:3][n:4]([CH:12]2[CH2:13][CH2:14][CH:15]([N:18]3[CH2:19][CH2:20][N:21]([CH3:24])[CH2:22][CH2:23]3)[CH2:16][CH2:17]2)[c:5]2[n:6][cH:7][n:8][c:9]([NH2:11])[c:10]12.[Na+:56].[Na+:57].[OH2:51].[OH2:64].[cH:65]1[cH:66][cH:67][c:68]([P:69]([Pd:70]([P:71]([c:72]2[cH:73][cH:74][cH:75][cH:76][cH:77]2)([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)([P:90]([c:91]2[cH:92][cH:93][cH:94][cH:95][cH:96]2)([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)[P:109]([c:110]2[cH:111][cH:112][cH:113][cH:114][cH:115]2)([c:116]2[cH:117][cH:118][cH:119][cH:120][cH:121]2)[c:122]2[cH:123][cH:124][cH:125][cH:126][cH:127]2)([c:128]2[cH:129][cH:130][cH:131][cH:132][cH:133]2)[c:134]2[cH:135][cH:136][cH:137][cH:138][cH:139]2)[cH:140][cH:141]1>>[c:2]1(-[c:30]2[cH:29][cH:28][c:27]([NH:41][c:42]3[o:43][c:44]4[c:45]([n:46]3)[cH:47][cH:48][cH:49][cH:50]4)[c:26]([F:25])[cH:31]2)[n:3][n:4]([CH:12]2[CH2:13][CH2:14][CH:15]([N:18]3[CH2:19][CH2:20][N:21]([CH3:24])[CH2:22][CH2:23]3)[CH2:16][CH2:17]2)[c:5]2[n:6][cH:7][n:8][c:9]([NH2:11])[c:10]12

Participants

8

Reactant 7

HCID 923Sodium ion2×HCID 962Water2×HCID 80711,2-DimethoxyethaneHCID 19660Carbonate IonHCID 208170473-iodo-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amineHCID 22347094N2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazol-2-amineHCID 178420554HCID 178420554, compound

Product 1

HCID 20817079Trans-N2-(4-{4-amino-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-fluorophenyl)-1,3-benzoxazol-2-amine

Sources & evidence

ORD record
ord-9d4cbdb4190a427ab28a9b501b1e2bb6
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

Loading…