Water → 4-{6-[6-(N'-Acetyl-hydrazinocarbonyl)-7-cyclopentyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino]-pyridin-3-yl}-piperazine-1-carboxylic acid tert-butyl ester

HRID 184889Notes

Reaction equation

HRID 184889 reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:14]2[cH:15][cH:16][c:17]([NH:20][c:21]3[n:22][cH:23][c:24]4[c:25]([n:26]3)[n:27]([CH:34]3[CH2:35][CH2:36][CH2:37][CH2:38]3)[c:28]([C:31](=[O:32])[OH:33])[c:29]4[CH3:30])[n:18][cH:19]2)[CH2:12][CH2:13]1.[C:73]([CH3:74])(=[O:75])[NH:76][NH2:77].[CH:78]([N:79]([CH:80]([CH3:81])[CH3:82])[CH2:83][CH3:84])([CH3:85])[CH3:86].[O:87]=[CH:88][N:89]([CH3:90])[CH3:91].[OH2:92].[OH:63][n:64]1[c:65]2[n:66][cH:67][cH:68][cH:69][c:70]2[n:71][n:72]1.[P-:39]([F:40])([F:41])([F:42])([F:43])([F:44])[F:45].[n:46]1([O:47][C:48]([N:49]([CH3:50])[CH3:51])=[N+:52]([CH3:53])[CH3:54])[c:55]2[cH:56][cH:57][cH:58][cH:59][c:60]2[n:61][n:62]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:14]2[cH:15][cH:16][c:17]([NH:20][c:21]3[n:22][cH:23][c:24]4[c:25]([n:26]3)[n:27]([CH:34]3[CH2:35][CH2:36][CH2:37][CH2:38]3)[c:28]([C:31](=[O:33])[NH:77][NH:76][C:73]([CH3:74])=[O:75])[c:29]4[CH3:30])[n:18][cH:19]2)[CH2:12][CH2:13]1

Participants

9

Reactant 8

HCID 962WaterHCID 6228DimethylformamideHCID 9886HexafluorophosphateHCID 14039AcetohydrazideHCID 81531DiisopropylethylamineHCID 130500O-benzotriazol-1-yl-tetramethyluroniumHCID 181649HOAtHCID 580160322-[5-(4-tert-Butoxycarbonyl-piperazin-1-yl)-pyridin-2-ylamino]-7-cyclopentyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

Product 1

HCID 580159724-{6-[6-(N'-Acetyl-hydrazinocarbonyl)-7-cyclopentyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino]-pyridin-3-yl}-piperazine-1-carboxylic acid tert-butyl ester

Sources & evidence

ORD record
ord-b2ebb6ffe4fa46d1b17b33cd467ad715
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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