Bicarbonate Ion → 1,1-dimethylethyl 3-(4-amino-5-{1-[(3-methylphenyl)acetyl]-2,3-dihydro-1H-indol-5-yl}-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-1-azetidinecarboxylate

HRID 1553654Notes

Reaction equation

HRID 1553654 reaction equation
[CH2:58]1[O:59][CH2:60][CH2:61][O:62][CH2:63]1.[CH3:23][c:24]1[cH:25][c:26]([CH2:30][C:31](=[O:32])[N:33]2[CH2:34][CH2:35][c:36]3[cH:37][c:38]([B:42]4[O:43][C:44]([CH3:45])([CH3:46])[C:47]([CH3:48])([CH3:49])[O:50]4)[cH:39][cH:40][c:41]32)[cH:27][cH:28][cH:29]1.[N:56]#[N:57].[NH2:1][c:2]1[c:3]2[c:4]([n:5][cH:6][n:7]1)[n:8]([CH:12]1[CH2:13][N:14]([C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[CH2:15]1)[cH:9][c:10]2[Br:11].[Na+:55].[O-:51][C:52]([OH:53])=[O:54].[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>>[NH2:1][c:2]1[c:3]2[c:4]([n:5][cH:6][n:7]1)[n:8]([CH:12]1[CH2:13][N:14]([C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[CH2:15]1)[cH:9][c:10]2-[c:38]1[cH:37][c:36]2[c:41]([cH:40][cH:39]1)[N:33]([C:31]([CH2:30][c:26]1[cH:25][c:24]([CH3:23])[cH:29][cH:28][cH:27]1)=[O:32])[CH2:34][CH2:35]2

Participants

9

Reactant 8

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 947NitrogenHCID 962WaterHCID 312751,4-DioxaneHCID 668235231,1-dimethylethyl 3-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-1-azetidinecarboxylateHCID 668241231-[(3-methylphenyl)acetyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indoleHCID 178420554HCID 178420554, compound

Product 1

HCID 668234481,1-dimethylethyl 3-(4-amino-5-{1-[(3-methylphenyl)acetyl]-2,3-dihydro-1H-indol-5-yl}-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-1-azetidinecarboxylate

Sources & evidence

ORD record
ord-5040a264f1cb4e6a92bc783be892dc7d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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