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

HRID 178030Notes

Reaction equation

HRID 178030 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.[CH2:101]([OH:102])[CH2:103][CH2:104][CH3:105].[CH:65]1([P:66]([CH:67]2[CH2:68][CH2:69][CH2:70][CH2:71][CH2:72]2)[c:73]2[cH:74][cH:75][cH:76][cH:77][c:78]2-[c:79]2[c:80]([CH:81]([CH3:82])[CH3:83])[cH:84][c:85]([CH:86]([CH3:87])[CH3:88])[cH:89][c:90]2[CH:91]([CH3:92])[CH3:93])[CH2:94][CH2:95][CH2:96][CH2:97][CH2:98]1.[Cl-:99].[Cl:37][c:38]1[cH:39][c:40]([NH:46][c:47]2[n:48][n:49]3[c:50]([cH:56]2)[CH2:51][N:52]([CH3:55])[CH2:53][CH2:54]3)[c:41](=[O:45])[n:42]([CH3:44])[n:43]1.[K+:62].[K+:63].[K+:64].[NH4+:100].[OH2:106].[P:57]([O-:58])([O-:59])([O-:60])=[O:61]>>[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:56]2)[CH2:51][N:52]([CH3:55])[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 666346996-chloro-2-methyl-4-(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyridazin-3(2H)-one

Product 1

HCID 66742190acetic acid 2-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-6-[1-methyl-5-(5-methyl-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-528cb5b1ac03445e9bbdcee4820942d5
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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