Potassium Cation → N2-{2-Isopropoxy-4-methyl-5-[1-(2-morpholin-4-yl-ethyl)-1H-pyrazol-4-yl]-phenyl}-5-methyl-N4-[2-(propane-2-sulfonyl)-phenyl]-pyrimidine-2,4-diamine

HRID 170738Notes

Reaction equation

HRID 170738 reaction equation
[Br:1][c:2]1[c:3]([CH3:33])[cH:4][c:5]([O:29][CH:30]([CH3:31])[CH3:32])[c:6]([NH:8][c:9]2[n:10][cH:11][c:12]([CH3:28])[c:13]([NH:15][c:16]3[c:17]([S:22](=[O:23])(=[O:24])[CH:25]([CH3:26])[CH3:27])[cH:18][cH:19][cH:20][cH:21]3)[n:14]2)[cH:7]1.[CH2:83]1[O:84][CH2:85][CH2:86][O:87][CH2:88]1.[CH3:34][C:35]1([CH3:36])[C:37]([CH3:38])([CH3:39])[O:40][B:41]([c:42]2[cH:43][n:44][n:45]([CH2:47][CH2:48][N:49]3[CH2:50][CH2:51][O:52][CH2:53][CH2:54]3)[cH:46]2)[O:55]1.[CH:64]1([P:65]([CH:66]2[CH2:67][CH2:68][CH2:69][CH2:70][CH2:71]2)[CH:72]2[CH2:73][CH2:74][CH2:75][CH2:76][CH2:77]2)[CH2:78][CH2:79][CH2:80][CH2:81][CH2:82]1.[K+:61].[K+:62].[K+:63].[O:110]=[C:111]([CH:112]=[CH:113][c:114]1[cH:115][cH:116][cH:117][cH:118][cH:119]1)[CH:120]=[CH:121][c:122]1[cH:123][cH:124][cH:125][cH:126][cH:127]1.[O:128]=[C:129]([CH:130]=[CH:131][c:132]1[cH:133][cH:134][cH:135][cH:136][cH:137]1)[CH:138]=[CH:139][c:140]1[cH:141][cH:142][cH:143][cH:144][cH:145]1.[O:92]=[C:93]([CH:94]=[CH:95][c:96]1[cH:97][cH:98][cH:99][cH:100][cH:101]1)[CH:102]=[CH:103][c:104]1[cH:105][cH:106][cH:107][cH:108][cH:109]1.[OH2:89].[P:56]([O-:57])([O-:58])([O-:59])=[O:60].[Pd:90].[Pd:91]>>[c:2]1(-[c:42]2[cH:43][n:44][n:45]([CH2:47][CH2:48][N:49]3[CH2:50][CH2:51][O:52][CH2:53][CH2:54]3)[cH:46]2)[c:3]([CH3:33])[cH:4][c:5]([O:29][CH:30]([CH3:31])[CH3:32])[c:6]([NH:8][c:9]2[n:10][cH:11][c:12]([CH3:28])[c:13]([NH:15][c:16]3[c:17]([S:22](=[O:23])(=[O:24])[CH:25]([CH3:26])[CH3:27])[cH:18][cH:19][cH:20][cH:21]3)[n:14]2)[cH:7]1

Participants

10

Reactant 9

HCID 813Potassium Cation3×HCID 962WaterHCID 1061PhosphateHCID 23938Palladium2×HCID 312751,4-DioxaneHCID 75806TricyclohexylphosphineHCID 95417Dibenzylidene acetone3×HCID 177499241-(2-Morpholinoethyl)-1H-pyrazole-4-boronic acid pinacol esterHCID 59764523N2-(5-Bromo-2-isopropoxy-4-methyl-phenyl)-5-methyl-N4-[2-(propane-2-sulfonyl)-phenyl]pyrimidine-2,4-diamine

Product 1

HCID 59764556N2-{2-Isopropoxy-4-methyl-5-[1-(2-morpholin-4-yl-ethyl)-1H-pyrazol-4-yl]-phenyl}-5-methyl-N4-[2-(propane-2-sulfonyl)-phenyl]-pyrimidine-2,4-diamine

Sources & evidence

ORD record
ord-8a0ca1cd1bba43459ebe621f9c6d6b3c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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