6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide

Base Information

• Chemical Name: 6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide
• CAS No.: 380221-63-6
• Molecular Formula: C₄₀H₄₇N₁₁O₆
• Molecular Weight: 777.883
• UNII: 8L3OAJ1R5A
• DSSTox Substance ID: DTXSID70431408
• Nikkaji Number: J2.933.602D
• Wikipedia: UK-432,097
• Wikidata: Q6592047
• Pharos Ligand ID: U6TBV78SAR3L
• Metabolomics Workbench ID: 153634
• ChEMBL ID: CHEMBL1096896
• Mol file: 380221-63-6.mol

Synonyms:2-(3-(1-(pyridin-2-yl)piperidin-4-yl)ureido)ethyl-6-N-(2,2-diphenylethyl)-5'-N-ethylcarboxamidoadenosine-2-carboxamide;UK-432097

Chemical Property of 6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide

Chemical Property:

• PKA: 9.85±0.46(Predicted)
• Density: 1.46±0.1 g/cm3(Predicted)
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 14
• Exact Mass: 777.37107826
• Heavy Atom Count: 57
• Complexity: 1280

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCNC(=O)C1C(C(C(O1)N2C=NC3=C(N=C(N=C32)C(=O)NCCNC(=O)NC4CCN(CC4)C5=CC=CC=N5)NCC(C6=CC=CC=C6)C7=CC=CC=C7)O)O
• Isomeric SMILES: CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)C(=O)NCCNC(=O)NC4CCN(CC4)C5=CC=CC=N5)NCC(C6=CC=CC=C6)C7=CC=CC=C7)O)O
• Recent ClinicalTrials: Safety And Efficacy Of UK-432,097 In Chronic Obstructive Pulmonary Disease.
• Recent EU Clinical Trials: A PHASE II, RANDOMIZED, DOUBLE-BLIND, PLACEBO-CONTROLLED, PARALLEL GROUP STUDY TO EVALUATE THE EFFICACY AND SAFETY OF UK- 432,097 DRY POWDER FOR INHALATION IN ADULTS WITH MODERATE TO SEVERE CHRONIC OBSTRUCTIVE PULMONARY DISEASE

Technology Process of 6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide

There total 18 articles about 6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 78.0%

9-{(3AR,4R,6S,6AS)-6-[(ethylamino)carbonyl]-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl}-6-[(2,2-diphenylethyl)amino]-N-{2-[({[1-(2-pyridinyl)-4-piperidinyl]amino}carbonyl)amino]ethyl}-9H-purine-2-carboxamide (380222-94-6) → 6-[(2,2-Diphenylethyl)amino]-9-{(2R,3R,4S,5S)-5-[(ethylamino)carbonyl]-3,4-dihydroxytetrahydro-2-furanyl}-N-(2-[({[1-(2-pyridinyl)-4-piperidinyl]amino}carbonyl)amino]ethyl)-9H-purine-2-carboxamide (380221-63-6)

Guidance literature:

9-{(3AR,4R,6S,6AS)-6-[(ethylamino)carbonyl]-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl}-6-[(2,2-diphenylethyl)amino]-N-{2-[({[1-(2-pyridinyl)-4-piperidinyl]amino}carbonyl)amino]ethyl}-9H-purine-2-carboxamide; With methanesulfonic acid; water; at 70 ℃; for 10h; Inert atmosphere; Large scale reaction;

With disodium hydrogenphosphate; In water; Inert atmosphere; Large scale reaction;

DOI:10.1021/op200365n

Reference yield:

2-chloro-N-(2,2-diphenylethyl)-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-amine (264608-14-2) → 6-[(2,2-Diphenylethyl)amino]-9-{(2R,3R,4S,5S)-5-[(ethylamino)carbonyl]-3,4-dihydroxytetrahydro-2-furanyl}-N-(2-[({[1-(2-pyridinyl)-4-piperidinyl]amino}carbonyl)amino]ethyl)-9H-purine-2-carboxamide (380221-63-6)

Guidance literature:

Multi-step reaction with 13 steps

1.1: 1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate; sodium carbonate / 105 °C / 15001.5 Torr / Autoclave

2.1: trifluoroacetic acid / ethanol / 20 h / 50 °C / Inert atmosphere

3.1: 4-methyl-morpholine / 1,2-dimethoxyethane / 50 - 60 °C / Inert atmosphere; Large scale reaction

4.1: 1,2-dimethoxyethane / 1.75 h / 65 °C / Inert atmosphere; Large scale reaction

5.1: ethanol; 1,8-diazabicyclo[5.4.0]undec-7-ene / 20 °C / Inert atmosphere

6.1: sulfuric acid / acetone / 0.83 h / 20 °C / Inert atmosphere; Large scale reaction

7.1: sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; tetraethylammonium bromide; sodium hydrogencarbonate / dichloromethane / 2 - 5 °C / Inert atmosphere

7.2: Inert atmosphere

8.1: dichloromethane / 20 °C / Inert atmosphere; Large scale reaction

9.1: dichloromethane / -15 - 0 °C / Inert atmosphere

10.1: sodium hydroxide / methanol; water / 5 - 40 °C / Inert atmosphere; Large scale reaction

10.2: pH 1 - 2 / Inert atmosphere; Large scale reaction

11.1: dichloromethane / 2 h / 20 °C / Inert atmosphere; Large scale reaction

12.1: triethylamine / dichloromethane / -10 °C / Inert atmosphere; Large scale reaction

13.1: methanesulfonic acid; water / 10 h / 70 °C / Inert atmosphere; Large scale reaction

13.2: Inert atmosphere; Large scale reaction

With 4-methyl-morpholine; 1,1'-bis-(diphenylphosphino)ferrocene; sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; methanesulfonic acid; ethanol; sulfuric acid; tetraethylammonium bromide; water; palladium diacetate; sodium hydrogencarbonate; sodium carbonate; 1,8-diazabicyclo[5.4.0]undec-7-ene; triethylamine; trifluoroacetic acid; sodium hydroxide; In methanol; 1,2-dimethoxyethane; ethanol; dichloromethane; water; acetone;

DOI:10.1021/op200365n

Reference yield:

ethyl 6-[(2,2-diphenylethyl)amino]-9H-purine-2-carboxylate → 6-[(2,2-Diphenylethyl)amino]-9-{(2R,3R,4S,5S)-5-[(ethylamino)carbonyl]-3,4-dihydroxytetrahydro-2-furanyl}-N-(2-[({[1-(2-pyridinyl)-4-piperidinyl]amino}carbonyl)amino]ethyl)-9H-purine-2-carboxamide (380221-63-6)

Guidance literature:

Multi-step reaction with 11 steps

1.1: 4-methyl-morpholine / 1,2-dimethoxyethane / 50 - 60 °C / Inert atmosphere; Large scale reaction

2.1: 1,2-dimethoxyethane / 1.75 h / 65 °C / Inert atmosphere; Large scale reaction

3.1: ethanol; 1,8-diazabicyclo[5.4.0]undec-7-ene / 20 °C / Inert atmosphere

4.1: sulfuric acid / acetone / 0.83 h / 20 °C / Inert atmosphere; Large scale reaction

5.1: sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; tetraethylammonium bromide; sodium hydrogencarbonate / dichloromethane / 2 - 5 °C / Inert atmosphere

5.2: Inert atmosphere

6.1: dichloromethane / 20 °C / Inert atmosphere; Large scale reaction

7.1: dichloromethane / -15 - 0 °C / Inert atmosphere

8.1: sodium hydroxide / methanol; water / 5 - 40 °C / Inert atmosphere; Large scale reaction

8.2: pH 1 - 2 / Inert atmosphere; Large scale reaction

9.1: dichloromethane / 2 h / 20 °C / Inert atmosphere; Large scale reaction

10.1: triethylamine / dichloromethane / -10 °C / Inert atmosphere; Large scale reaction

11.1: methanesulfonic acid; water / 10 h / 70 °C / Inert atmosphere; Large scale reaction

11.2: Inert atmosphere; Large scale reaction

With 4-methyl-morpholine; sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; methanesulfonic acid; ethanol; sulfuric acid; tetraethylammonium bromide; water; sodium hydrogencarbonate; 1,8-diazabicyclo[5.4.0]undec-7-ene; triethylamine; sodium hydroxide; In methanol; 1,2-dimethoxyethane; dichloromethane; water; acetone;

DOI:10.1021/op200365n

upstream raw materials:

9-{(3AR,4R,6S,6AS)-6-[(ethylamino)carbonyl]-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl}-6-[(2,2-diphenylethyl)amino]-N-{2-[({[1-(2-pyridinyl)-4-piperidinyl]amino}carbonyl)amino]ethyl}-9H-purine-2-carboxamide

N-(1-(pyridin-2-yl)piperidin-4-yl)-1H-imidazole-1-carboxamide

3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-ylamine dihydrochloride

2-chloro-N-(2,2-diphenylethyl)-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-amine

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