Toluene → Trifluoroacetic acid

HRID 1550158Notes

Reaction equation

HRID 1550158 reaction equation
[CH3:53][c:54]1[cH:55][cH:56][cH:57][cH:58][cH:59]1.[CH:60]([OH:61])([CH3:62])[CH3:63].[Cl:84][CH2:85][Cl:86].[F:1][C:2]([C:3](=[O:4])[OH:5])([F:6])[F:7].[NH2:8][CH:9]1[CH2:10][CH2:11][CH:12]([NH:15][c:16]2[n:17][c:18]([NH:38][CH2:39][CH:40]([c:41]3[cH:42][cH:43][cH:44][cH:45][cH:46]3)[c:47]3[cH:48][cH:49][cH:50][cH:51][cH:52]3)[c:19]3[n:20][cH:21][n:22]([CH:25]4[CH:26]([OH:37])[CH:27]([OH:36])[CH:28]([n:30]5[n:31][cH:32][c:33]([CH3:35])[cH:34]5)[CH2:29]4)[c:23]3[n:24]2)[CH2:13][CH2:14]1.[n:64]1[c:65]([N:70]2[CH2:71][CH2:72][CH:73]([NH:76][C:77](=[O:78])[n:79]3[cH:80][cH:81][n:82][cH:83]3)[CH2:74][CH2:75]2)[cH:66][cH:67][cH:68][cH:69]1>>[F:1][C:2]([C:3](=[O:4])[OH:5])([F:6])[F:7].[NH:8]([CH:9]1[CH2:10][CH2:11][CH:12]([NH:15][c:16]2[n:17][c:18]([NH:38][CH2:39][CH:40]([c:41]3[cH:42][cH:43][cH:44][cH:45][cH:46]3)[c:47]3[cH:48][cH:49][cH:50][cH:51][cH:52]3)[c:19]3[n:20][cH:21][n:22]([CH:25]4[CH:26]([OH:37])[CH:27]([OH:36])[CH:28]([n:30]5[n:31][cH:32][c:33]([CH3:35])[cH:34]5)[CH2:29]4)[c:23]3[n:24]2)[CH2:13][CH2:14]1)[C:77]([NH:76][CH:73]1[CH2:72][CH2:71][N:70]([c:65]2[n:64][cH:69][cH:68][cH:67][cH:66]2)[CH2:75][CH2:74]1)=[O:78]

Participants

8

Reactant 6

HCID 1140TolueneHCID 3776IsopropanolHCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 21978278N-[1-(2-pyridinyl)-4-piperidinyl]-1H-imidazole-1-carboxamideHCID 1784309363-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol

Product 2

HCID 6422Trifluoroacetic acidHCID 1784309371-[4-[[9-[2,3-dihydroxy-4-(4-methylpyrazol-1-yl)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]cyclohexyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea

Sources & evidence

ORD record
ord-745680c98489469ea7536deaea4f909a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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