Ammonium → acetic acid 2-[5-(5-azetidin-1-ylmethyl-1-methyl-1H-pyrazol-3-ylamino)-1-methyl-6-oxo-1,6-dihydro-pyridazin-3-yl]-6-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-benzyl ester

HRID 2146001Notes

Reaction equation

HRID 2146001 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.[CH2:102]([OH:103])[CH2:104][CH2:105][CH3:106].[CH:66]1([P:67]([CH:68]2[CH2:69][CH2:70][CH2:71][CH2:72][CH2:73]2)[c:74]2[cH:75][cH:76][cH:77][cH:78][c:79]2-[c:80]2[c:81]([CH:82]([CH3:83])[CH3:84])[cH:85][c:86]([CH:87]([CH3:88])[CH3:89])[cH:90][c:91]2[CH:92]([CH3:93])[CH3:94])[CH2:95][CH2:96][CH2:97][CH2:98][CH2:99]1.[Cl-:100].[K+:63].[K+:64].[K+:65].[N:37]1([CH2:41][c:42]2[cH:43][c:44]([NH:48][c:49]3[c:50](=[O:57])[n:51]([CH3:56])[n:52][c:53]([Cl:55])[cH:54]3)[n:45][n:46]2[CH3:47])[CH2:38][CH2:39][CH2:40]1.[NH4+:101].[OH2:107].[P:58]([O-:59])([O-:60])([O-:61])=[O:62]>>[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:53]1[n:52][n:51]([CH3:56])[c:50](=[O:57])[c:49]([NH:48][c:44]2[cH:43][c:42]([CH2:41][N:37]3[CH2:38][CH2:39][CH2:40]3)[n:46]([CH3:47])[n:45]2)[cH:54]1

Participants

10

Reactant 9

HCID 223AmmoniumHCID 2631-ButanolHCID 312ChlorideHCID 813Potassium Cation3×HCID 962WaterHCID 1061PhosphateHCID 111557942-Dicyclohexylphosphino-2',4',6'-triisoprophylbiphenylHCID 58540099HCID 58540099, compoundHCID 594737692-(6-(tert-Butyl)-8-fluoro-1-oxophthalazin-2(1H)-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl acetate

Product 1

HCID 66742536acetic acid 2-[5-(5-azetidin-1-ylmethyl-1-methyl-1H-pyrazol-3-ylamino)-1-methyl-6-oxo-1,6-dihydro-pyridazin-3-yl]-6-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-benzyl ester

Sources & evidence

ORD record
ord-e00f9fc834224afd9f219ad4fc2f4978
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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