Ammonium → acetic acid 2-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-6-[1-methyl-5-(5-oxetan-3-yl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrazin-2-ylamino)-6-oxo-1,6-dihydro-pyridazin-3-yl]-benzyl ester

HRID 313522Notes

Reaction equation

HRID 313522 reaction equation
[C:1]([CH3:2])(=[O:3])[O:4][CH2:5][c:6]1[c:7](-[n:21]2[c:22](=[O:36])[c:23]3[c:24]([F:35])[cH:25][c:26]([C:31]([CH3:32])([CH3:33])[CH3:34])[cH:27][c:28]3[cH:29][n:30]2)[cH:8][cH:9][cH:10][c:11]1[B:12]1[O:13][C:14]([CH3:15])([CH3:16])[C:17]([CH3:18])([CH3:19])[O:20]1.[CH2:104]([OH:105])[CH2:106][CH2:107][CH3:108].[CH:68]1([P:69]([CH:70]2[CH2:71][CH2:72][CH2:73][CH2:74][CH2:75]2)[c:76]2[cH:77][cH:78][cH:79][cH:80][c:81]2-[c:82]2[c:83]([CH:84]([CH3:85])[CH3:86])[cH:87][c:88]([CH:89]([CH3:90])[CH3:91])[cH:92][c:93]2[CH:94]([CH3:95])[CH3:96])[CH2:97][CH2:98][CH2:99][CH2:100][CH2:101]1.[Cl-:102].[Cl:37][c:38]1[cH:39][c:40]([NH:46][c:47]2[n:48][n:49]3[c:50]([cH:59]2)[CH2:51][N:52]([CH:55]2[CH2:56][O:57][CH2:58]2)[CH2:53][CH2:54]3)[c:41](=[O:45])[n:42]([CH3:44])[n:43]1.[K+:65].[K+:66].[K+:67].[NH4+:103].[OH2:109].[P:60]([O-:61])([O-:62])([O-:63])=[O:64]>>[C:1]([CH3:2])(=[O:3])[O:4][CH2:5][c:6]1[c:7](-[n:21]2[c:22](=[O:36])[c:23]3[c:24]([F:35])[cH:25][c:26]([C:31]([CH3:32])([CH3:33])[CH3:34])[cH:27][c:28]3[cH:29][n:30]2)[cH:8][cH:9][cH:10][c:11]1-[c:38]1[cH:39][c:40]([NH:46][c:47]2[n:48][n:49]3[c:50]([cH:59]2)[CH2:51][N:52]([CH:55]2[CH2:56][O:57][CH2:58]2)[CH2:53][CH2:54]3)[c:41](=[O:45])[n:42]([CH3:44])[n:43]1

Participants

10

Reactant 9

HCID 223AmmoniumHCID 2631-ButanolHCID 312ChlorideHCID 813Potassium Cation3×HCID 962WaterHCID 1061PhosphateHCID 111557942-Dicyclohexylphosphino-2',4',6'-triisoprophylbiphenylHCID 594737692-(6-(tert-Butyl)-8-fluoro-1-oxophthalazin-2(1H)-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl acetateHCID 667422666-Chloro-2-methyl-4-(5-(oxetan-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl amino)pyridazin-3(2H)-one

Product 1

HCID 66742392acetic acid 2-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-6-[1-methyl-5-(5-oxetan-3-yl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrazin-2-ylamino)-6-oxo-1,6-dihydro-pyridazin-3-yl]-benzyl ester

Sources & evidence

ORD record
ord-5567182930864b2699cb889ad580a059
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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