Sodium ion → N-Methyl-N-[1-methyl-4-(2-methylsulfanyl-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-1H-pyrazol-3-yl]-methanesulfonamide

HRID 162015Notes

Reaction equation

HRID 162015 reaction equation
[Br:1][c:2]1[cH:3][cH:4][c:5]2[cH:6][n:7][c:8]([S:11][CH3:12])[n:9][n:10]12.[CH2:39]1[O:40][CH2:41][CH2:42][O:43][CH2:44]1.[CH3:13][N:14]([S:15](=[O:16])(=[O:17])[CH3:18])[c:19]1[n:20][n:21]([CH3:33])[cH:22][c:23]1[B:24]1[O:25][C:26]([CH3:27])([CH3:28])[C:29]([CH3:30])([CH3:31])[O:32]1.[CH3:34][N:35]([CH3:36])[CH:37]=[O:38].[Na+:45].[Na+:46].[O-:47][C:48](=[O:49])[O-:50].[OH2:51].[cH:52]1[cH:53][cH:54][c:55]([P:56]([Pd:57]([P:58]([c:59]2[cH:60][cH:61][cH:62][cH:63][cH:64]2)([c:65]2[cH:66][cH:67][cH:68][cH:69][cH:70]2)[c:71]2[cH:72][cH:73][cH:74][cH:75][cH:76]2)([P:77]([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)[c:90]2[cH:91][cH:92][cH:93][cH:94][cH:95]2)[P:96]([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)[c:109]2[cH:110][cH:111][cH:112][cH:113][cH:114]2)([c:115]2[cH:116][cH:117][cH:118][cH:119][cH:120]2)[c:121]2[cH:122][cH:123][cH:124][cH:125][cH:126]2)[cH:127][cH:128]1>>[c:2]1(-[c:23]2[c:19]([N:14]([CH3:13])[S:15](=[O:16])(=[O:17])[CH3:18])[n:20][n:21]([CH3:33])[cH:22]2)[cH:3][cH:4][c:5]2[cH:6][n:7][c:8]([S:11][CH3:12])[n:9][n:10]12

Participants

9

Reactant 8

HCID 923Sodium ion2×HCID 962WaterHCID 6228DimethylformamideHCID 19660Carbonate IonHCID 312751,4-DioxaneHCID 57416040N-Methyl-N-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-3-yl]methanesulfonamideHCID 574161287-Bromo-2-(methylsulfanyl)pyrrolo[2,1-f][1,2,4]triazineHCID 178420554HCID 178420554, compound

Product 1

HCID 66711859N-Methyl-N-[1-methyl-4-(2-methylsulfanyl-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-1H-pyrazol-3-yl]-methanesulfonamide

Sources & evidence

ORD record
ord-ed56ee5af4cf45c2b390eae6931f5772
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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