Acetate → 4-[6-(7-Cyclopentyl-6-dimethylcarbamoyl-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-pyridin-3-yl]-3-oxo-piperazine-1-carboxylic acid tert-butyl ester

HRID 87429

Reaction equation

HRID 87429 reaction equation
[C:21]([CH3:22])([CH3:23])([CH3:24])[O:25][C:26](=[O:27])[N:28]1[CH2:29][C:30](=[O:41])[N:31]([c:34]2[cH:35][n:36][c:37]([NH2:40])[cH:38][cH:39]2)[CH2:32][CH2:33]1.[C:88](=[O:89])([O-:90])[O-:91].[CH3:1][N:2]([C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([n:9][c:10]([Cl:13])[n:11][cH:12]2)[n:14]1[CH:15]1[CH2:16][CH2:17][CH2:18][CH2:19]1)[CH3:20].[Cs+:92].[Cs+:93].[O-:101][C:102]([CH3:103])=[O:104].[O-:105][C:106]([CH3:107])=[O:108].[O:94]1[CH:95]=[CH:96][O:97][CH:98]=[CH:99]1.[Pd+2:100].[cH:42]1[cH:43][cH:44][c:45]([P:46]([c:47]2[cH:48][cH:49][c:50]3[c:51]([cH:52][cH:53][cH:54][cH:55]3)[c:56]2-[c:57]2[c:58]3[c:59]([cH:60][cH:61][cH:62][cH:63]3)[cH:64][cH:65][c:66]2[P:67]([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)[c:80]2[cH:81][cH:82][cH:83][cH:84][cH:85]2)[cH:86][cH:87]1>>[CH3:1][N:2]([C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([n:9][c:10]([NH:40][c:37]3[n:36][cH:35][c:34]([N:31]4[C:30](=[O:41])[CH2:29][N:28]([C:26]([O:25][C:21]([CH3:22])([CH3:23])[CH3:24])=[O:27])[CH2:33][CH2:32]4)[cH:39][cH:38]3)[n:11][cH:12]2)[n:14]1[CH:15]1[CH2:16][CH2:17][CH2:18][CH2:19]1)[CH3:20]

Participants

9

Reactant 8

HCID 175Acetate2×HCID 19660Carbonate IonHCID 789681,4-DioxinHCID 104967Cesium cation2×HCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 634876Binap, (A+-)-HCID 583154322-Chloro-7-cyclopentyl-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamideHCID 59290959Tert-butyl 4-(6-aminopyridin-3-yl)-3-oxopiperazine-1-carboxylate

Product 1

HCID 672413274-[6-(7-Cyclopentyl-6-dimethylcarbamoyl-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-pyridin-3-yl]-3-oxo-piperazine-1-carboxylic acid tert-butyl ester

Sources & evidence

ORD record
ord-62143e1a71e04da7bff94580f37952ce
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Linked notes

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