Dimethylformamide → 4-[4-(9-cyclobutyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-benzoylamino]-piperidine-1-carboxylic acid tert-butyl ester

HRID 1549210Notes

Reaction equation

HRID 1549210 reaction equation
[CH3:30][CH2:31][N:32]([CH2:33][CH3:34])[CH2:35][CH3:36].[CH3:44][N:45]([C:46]([N:47]([CH3:48])[CH3:49])=[N+:50]1[c:51]2[c:52]([n:53][cH:54][cH:55][cH:56]2)[N+:57]([O-:58])=[N:59]1)[CH3:60].[CH3:61][C:62]([CH3:63])([CH3:64])[O:65][C:66](=[O:67])[N:68]1[CH2:69][CH2:70][CH:71]([NH2:74])[CH2:72][CH2:73]1.[CH3:78][N:79]([CH3:80])[CH:81]=[O:82].[CH:1]1([N:5]2[c:6]3[c:7]([cH:16][n:17][c:18]([NH:20][c:21]4[cH:22][cH:23][c:24]([C:25](=[O:26])[OH:27])[cH:28][cH:29]4)[n:19]3)[N:8]([CH3:15])[C:9](=[O:14])[C:10]([F:12])([F:13])[CH2:11]2)[CH2:2][CH2:3][CH2:4]1.[Cl:75][CH2:76][Cl:77].[P-:37]([F:38])([F:39])([F:40])([F:41])([F:42])[F:43]>>[CH:1]1([N:5]2[c:6]3[c:7]([cH:16][n:17][c:18]([NH:20][c:21]4[cH:22][cH:23][c:24]([C:25](=[O:26])[NH:74][CH:71]5[CH2:70][CH2:69][N:68]([C:66]([O:65][C:62]([CH3:61])([CH3:63])[CH3:64])=[O:67])[CH2:73][CH2:72]5)[cH:28][cH:29]4)[n:19]3)[N:8]([CH3:15])[C:9](=[O:14])[C:10]([F:12])([F:13])[CH2:11]2)[CH2:2][CH2:3][CH2:4]1

Participants

8

Reactant 7

HCID 6228DimethylformamideHCID 6344DichloromethaneHCID 8471TriethylamineHCID 9886HexafluorophosphateHCID 12682914-Amino-1-Boc-piperidineHCID 445472064-(9-cyclobutyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-benzoic acidHCID 178484291HCID 178484291, compound

Product 1

HCID 670764154-[4-(9-cyclobutyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-benzoylamino]-piperidine-1-carboxylic acid tert-butyl ester

Sources & evidence

ORD record
ord-3f282f32ffe34b0698d874157896c053
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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