Water → 4-[4-(2-Cyano-phenoxy)-pyrazolo[3,4-d]pyrimidin-1-yl]-piperidine-1-carboxylic acid isopropyl ester

HRID 202753Notes

Reaction equation

HRID 202753 reaction equation
[C:39]([O:40][C:41]([N:42]1[CH2:43][CH2:44][CH:45]([n:46]2[c:47]3[n:48][cH:49][n:50][c:51]([O:52][c:53]4[cH:54][cH:55][cH:56][cH:57][c:58]4[C:59]#[N:60])[c:61]3[cH:62][n:63]2)[CH2:64][CH2:65]1)=[O:66])([CH3:67])([CH3:68])[CH3:69].[CH2:77]([O:78][c:79]1[cH:80][cH:81][c:82]([O:83][c:84]2[n:85][cH:86][n:87][c:88]3[n:89]([CH:90]4[CH2:91][CH2:92][NH:93][CH2:94][CH2:95]4)[n:96][cH:97][c:98]23)[c:99]([F:100])[cH:101]1)[CH3:102].[CH:103]([N:104]([CH:105]([CH3:106])[CH3:107])[CH2:108][CH3:109])([CH3:110])[CH3:111].[Cl:112][CH2:113][Cl:114].[Cl:1][C:2](=[O:3])[O:4][CH:5]([CH3:6])[CH3:7].[F:70][C:71]([F:72])([F:73])[C:74]([OH:75])=[O:76].[F:8][C:9]([F:10])([F:11])[C:12]([OH:13])=[O:14].[NH:15]1[CH2:16][CH2:17][CH:18]([n:21]2[n:22][cH:23][c:24]3[c:25]2[n:26][cH:27][n:28][c:29]3[O:30][c:31]2[c:32]([C:33]#[N:34])[cH:35][cH:36][cH:37][cH:38]2)[CH2:19][CH2:20]1.[OH2:115]>>[C:2](=[O:3])([O:4][CH:5]([CH3:6])[CH3:7])[N:15]1[CH2:16][CH2:17][CH:18]([n:21]2[n:22][cH:23][c:24]3[c:25]2[n:26][cH:27][n:28][c:29]3[O:30][c:31]2[c:32]([C:33]#[N:34])[cH:35][cH:36][cH:37][cH:38]2)[CH2:19][CH2:20]1

Participants

9

Reactant 8

HCID 962WaterHCID 6344DichloromethaneHCID 6422Trifluoroacetic acid2×HCID 7917Isopropyl chloroformateHCID 81531DiisopropylethylamineHCID 445144014-[4-(2-Cyano-phenoxy)-pyrazolo[3,4-d]pyrimidin-1-yl]-piperidine-1-carboxylic acid tert-butyl esterHCID 579648844-(4-Ethoxy-2-fluorophenoxy)-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidineHCID 669154572-(1-Piperidin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzonitrile

Product 1

HCID 445141084-[4-(2-Cyano-phenoxy)-pyrazolo[3,4-d]pyrimidin-1-yl]-piperidine-1-carboxylic acid isopropyl ester

Sources & evidence

ORD record
ord-b6087c03d9674fb6975657efc5d0fbe1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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