Acetate → Trans-5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazino)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

HRID 1129204Notes

Reaction equation

HRID 1129204 reaction equation
[CH3:87][C:88](=[O:89])[O-:90].[Cl:1][c:2]1[cH:3][c:4]([B:15]2[O:16][C:17]([CH3:18])([CH3:19])[C:20]([CH3:21])([CH3:22])[O:23]2)[cH:5][cH:6][c:7]1[O:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1.[Cl:24][c:25]1[c:26]2[c:27]([I:28])[cH:29][n:30]([CH:31]3[CH2:32][CH2:33][CH:34]([N:35]4[CH2:36][CH2:37][N:38]([CH3:39])[CH2:40][CH2:41]4)[CH2:42][CH2:43]3)[c:44]2[n:45][cH:46][n:47]1.[NH2:48][c:49]1[c:50]2[c:51]([n:52][cH:53][n:54]1)[n:55]([CH:73]1[CH2:74][CH2:75][CH:76]([N:79]3[CH2:80][CH2:81][N:82]([CH3:85])[CH2:83][CH2:84]3)[CH2:77][CH2:78]1)[cH:56][c:57]2-[c:58]1[cH:59][cH:60][c:61]([O:62][c:63]2[cH:64][cH:65][cH:66][cH:67][cH:68]2)[c:69]([C:71]#[N:72])[cH:70]1.[NH4+:86]>>[Cl:1][c:2]1[cH:3][c:4](-[c:57]2[c:50]3[c:49]([NH2:48])[n:54][cH:53][n:52][c:51]3[n:55]([CH:73]3[CH2:74][CH2:75][CH:76]([N:79]4[CH2:80][CH2:81][N:82]([CH3:85])[CH2:83][CH2:84]4)[CH2:77][CH2:78]3)[cH:56]2)[cH:5][cH:6][c:7]1[O:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1

Participants

6

Reactant 5

HCID 175AcetateHCID 223AmmoniumHCID 21302900cis-4-chloro-5-iodo-7-[4-(4-methylpiperazino)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidineHCID 21302948trans-5-{4-amino-7-[4-(4-methylpiperazino)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-phenoxybenzonitrileHCID 227362172-(3-Chloro-4-phenoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Product 1

HCID 21302940Trans-5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazino)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Sources & evidence

ORD record
ord-f2df3c1a11a8459796a8f7c325029084
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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