Sodium ion → 1-{2-[4-(4-Acetyl-piperazin-1-yl)-phenylamino]-7-cyclopentyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-ethanone

HRID 1118796Notes

Reaction equation

HRID 1118796 reaction equation
[CH2:88]1[O:89][CH2:90][CH2:91][O:92][CH2:93]1.[CH3:82][C:83]([CH3:84])([O-:85])[CH3:86].[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:6]([n:7]1)[n:8]([CH:15]1[CH2:16][CH2:17][CH2:18][CH2:19]1)[c:9]([C:12]([CH3:13])=[O:14])[c:10]2[CH3:11].[NH2:20][c:21]1[cH:22][cH:23][c:24]([N:27]2[CH2:28][CH2:29][N:30]([C:33]([CH3:34])=[O:35])[CH2:31][CH2:32]2)[cH:25][cH:26]1.[Na+:87].[O:114]=[C:115]([CH:116]=[CH:117][c:118]1[cH:119][cH:120][cH:121][cH:122][cH:123]1)[CH:124]=[CH:125][c:126]1[cH:127][cH:128][cH:129][cH:130][cH:131]1.[O:132]=[C:133]([CH:134]=[CH:135][c:136]1[cH:137][cH:138][cH:139][cH:140][cH:141]1)[CH:142]=[CH:143][c:144]1[cH:145][cH:146][cH:147][cH:148][cH:149]1.[O:96]=[C:97]([CH:98]=[CH:99][c:100]1[cH:101][cH:102][cH:103][cH:104][cH:105]1)[CH:106]=[CH:107][c:108]1[cH:109][cH:110][cH:111][cH:112][cH:113]1.[OH2:150].[Pd:94].[Pd:95].[cH:36]1[cH:37][cH:38][c:39]([P:40]([c:41]2[cH:42][cH:43][c:44]3[c:45]([cH:46][cH:47][cH:48][cH:49]3)[c:50]2-[c:51]2[c:52]3[c:53]([cH:54][cH:55][cH:56][cH:57]3)[cH:58][cH:59][c:60]2[P:61]([c:62]2[cH:63][cH:64][cH:65][cH:66][cH:67]2)[c:68]2[cH:69][cH:70][cH:71][cH:72][cH:73]2)[c:74]2[cH:75][cH:76][cH:77][cH:78][cH:79]2)[cH:80][cH:81]1>>[c:2]1([NH:20][c:21]2[cH:22][cH:23][c:24]([N:27]3[CH2:28][CH2:29][N:30]([C:33]([CH3:34])=[O:35])[CH2:31][CH2:32]3)[cH:25][cH:26]2)[n:3][cH:4][c:5]2[c:6]([n:7]1)[n:8]([CH:15]1[CH2:16][CH2:17][CH2:18][CH2:19]1)[c:9]([C:12]([CH3:13])=[O:14])[c:10]2[CH3:11]

Participants

10

Reactant 9

HCID 923Sodium ionHCID 962WaterHCID 23938Palladium2×HCID 312751,4-DioxaneHCID 95417Dibenzylidene acetone3×HCID 634876Binap, (A+-)-HCID 7362691-[4-(4-Aminophenyl)piperazin-1-yl]ethan-1-oneHCID 45749132-Methylpropan-2-olateHCID 866373511-(2-Chloro-7-cyclopentyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-ethanone

Product 1

HCID 690791801-{2-[4-(4-Acetyl-piperazin-1-yl)-phenylamino]-7-cyclopentyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-ethanone

Sources & evidence

ORD record
ord-c7b077522e8742bd91c52380bfa10b84
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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