Acetate → tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

HRID 2133075Notes

Reaction equation

HRID 2133075 reaction equation
[C:108]([O-:109])(=[O:110])[CH3:111].[C:113]([O-:114])(=[O:115])[CH3:116].[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([c:14]2[n:15][c:16](-[c:33]3[cH:34][c:35]([Cl:39])[n:36][cH:37][cH:38]3)[c:17](-[c:23]3[cH:24][c:25]([C:29]([F:30])([F:31])[F:32])[cH:26][cH:27][cH:28]3)[c:18]3[n:19]2[cH:20][n:21][n:22]3)=[CH:12][CH2:13]1.[CH3:101][c:102]1[cH:103][cH:104][cH:105][cH:106][cH:107]1.[CH3:40][CH:41]([c:42]1[cH:43][cH:44][cH:45][cH:46][cH:47]1)[NH2:48].[CH3:95][C:96]([CH3:97])([O-:98])[CH3:99].[Na+:100].[Pd+2:112].[cH:49]1[cH:50][cH:51][c:52]([P:53]([c:54]2[cH:55][cH:56][c:57]3[c:58]([cH:59][cH:60][cH:61][cH:62]3)[c:63]2-[c:64]2[c:65]3[c:66]([cH:67][cH:68][cH:69][cH:70]3)[cH:71][cH:72][c:73]2[P:74]([c:75]2[cH:76][cH:77][cH:78][cH:79][cH:80]2)[c:81]2[cH:82][cH:83][cH:84][cH:85][cH:86]2)[c:87]2[cH:88][cH:89][cH:90][cH:91][cH:92]2)[cH:93][cH:94]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([c:14]2[n:15][c:16](-[c:33]3[cH:34][c:35]([NH:48][CH:41]([CH3:40])[c:42]4[cH:43][cH:44][cH:45][cH:46][cH:47]4)[n:36][cH:37][cH:38]3)[c:17](-[c:23]3[cH:24][c:25]([C:29]([F:30])([F:31])[F:32])[cH:26][cH:27][cH:28]3)[c:18]3[n:19]2[cH:20][n:21][n:22]3)=[CH:12][CH2:13]1

Participants

9

Reactant 8

HCID 175Acetate2×HCID 923Sodium ionHCID 1140TolueneHCID 74081-PhenethylamineHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 634876Binap, (A+-)-HCID 45749132-Methylpropan-2-olateHCID 223465805-(1-(t-Butoxycarbonyl)-1,2,3,6-tetrahydropyrid-4-yl)-7-(2-chloro-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidine

Product 1

HCID 22346585tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

Sources & evidence

ORD record
ord-6f808bbdbb7942c8ae87567c292d3bfd
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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