4-(4-chlorophenyl)-1-[(S)-3,4-dihydroxybutyl]-3-{3-[(4-{[(4-{[(R)-4-(dimethylamino)-1-(phenylthio)but-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}phenyl)ethynyl]phenyl}-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-2-carboxamide

Base Information

• Chemical Name: 4-(4-chlorophenyl)-1-[(S)-3,4-dihydroxybutyl]-3-{3-[(4-{[(4-{[(R)-4-(dimethylamino)-1-(phenylthio)but-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}phenyl)ethynyl]phenyl}-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-2-carboxamide
• CAS No.: 1379604-78-0
• Molecular Formula: C₅₆H₆₃ClN₈O₈S₂
• Molecular Weight: 1075.75

Synonyms:4-(4-chlorophenyl)-1-[(S)-3,4-dihydroxybutyl]-3-{3-[(4-{[(4-{[(R)-4-(dimethylamino)-1-(phenylthio)but-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}phenyl)ethynyl]phenyl}-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-2-carboxamide

Chemical Property of 4-(4-chlorophenyl)-1-[(S)-3,4-dihydroxybutyl]-3-{3-[(4-{[(4-{[(R)-4-(dimethylamino)-1-(phenylthio)but-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}phenyl)ethynyl]phenyl}-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-2-carboxamide

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Technology Process of 4-(4-chlorophenyl)-1-[(S)-3,4-dihydroxybutyl]-3-{3-[(4-{[(4-{[(R)-4-(dimethylamino)-1-(phenylthio)but-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}phenyl)ethynyl]phenyl}-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-2-carboxamide

There total 8 articles about 4-(4-chlorophenyl)-1-[(S)-3,4-dihydroxybutyl]-3-{3-[(4-{[(4-{[(R)-4-(dimethylamino)-1-(phenylthio)but-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}phenyl)ethynyl]phenyl}-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-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: 75.0%

(R)-N-[(4-{[4-(dimethylamino)-1-(phenylthio)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]-4-ethynylbenzamide (1376191-22-8) + (S)-4-(4-chlorophenyl)-1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-(3-iodophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-2-carboxamide (1376191-03-5) → 4-(4-chlorophenyl)-1-[(S)-3,4-dihydroxybutyl]-3-{3-[(4-{[(4-{[(R)-4-(dimethylamino)-1-(phenylthio)but-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}phenyl)ethynyl]phenyl}-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-2-carboxamide (1379604-78-0)

Guidance literature:

(R)-N-[(4-{[4-(dimethylamino)-1-(phenylthio)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]-4-ethynylbenzamide; (S)-4-(4-chlorophenyl)-1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-(3-iodophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-2-carboxamide; With copper(l) iodide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; triethylamine; In N,N-dimethyl-formamide; at 20 - 40 ℃; for 3h; Inert atmosphere;

With hydrogenchloride; In 1,4-dioxane; methanol; N,N-dimethyl-formamide; for 0.166667h; Inert atmosphere;

DOI:10.1021/jm300178u

Reference yield:

(S)-ethyl 4-(4-chlorophenyl)-1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-(3-iodophenyl)-1H-pyrrole-2-carboxylate (1376190-98-5) → 4-(4-chlorophenyl)-1-[(S)-3,4-dihydroxybutyl]-3-{3-[(4-{[(4-{[(R)-4-(dimethylamino)-1-(phenylthio)but-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}phenyl)ethynyl]phenyl}-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-2-carboxamide (1379604-78-0)

Guidance literature:

Multi-step reaction with 3 steps

1.1: potassium hydroxide / tetrahydrofuran; methanol; water / Reflux; Inert atmosphere

1.2: Inert atmosphere

2.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / dichloromethane / 8 h

2.2: 0.17 h

3.1: copper(l) iodide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; triethylamine / N,N-dimethyl-formamide / 3 h / 20 - 40 °C / Inert atmosphere

3.2: 0.17 h / Inert atmosphere

With copper(l) iodide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; N-ethyl-N,N-diisopropylamine; potassium hydroxide; In tetrahydrofuran; methanol; dichloromethane; water; N,N-dimethyl-formamide;

DOI:10.1021/jm300178u

Reference yield:

ethyl 4-(4-chlorophenyl)-3-(3-iodophenyl)-1H-pyrrole-2-carboxylate (1376190-93-0) → 4-(4-chlorophenyl)-1-[(S)-3,4-dihydroxybutyl]-3-{3-[(4-{[(4-{[(R)-4-(dimethylamino)-1-(phenylthio)but-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}phenyl)ethynyl]phenyl}-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-2-carboxamide (1379604-78-0)

Guidance literature:

Multi-step reaction with 4 steps

1.1: potassium carbonate / N,N-dimethyl-formamide / 8 h / 60 °C / Inert atmosphere

2.1: potassium hydroxide / tetrahydrofuran; methanol; water / Reflux; Inert atmosphere

2.2: Inert atmosphere

3.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / dichloromethane / 8 h

3.2: 0.17 h

4.1: copper(l) iodide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; triethylamine / N,N-dimethyl-formamide / 3 h / 20 - 40 °C / Inert atmosphere

4.2: 0.17 h / Inert atmosphere

With copper(l) iodide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; N-ethyl-N,N-diisopropylamine; potassium hydroxide; In tetrahydrofuran; methanol; dichloromethane; water; N,N-dimethyl-formamide;

DOI:10.1021/jm300178u

upstream raw materials:

4-(((1R)-3-(dimethylamino)-1-((phenylthio)methyl)propyl)amino)-3-nitrobenzenesulfonamide

4-Ethynyl-benzoic acid

ethyl 4-(4-chlorophenyl)-3-(3-iodophenyl)-1H-pyrrole-2-carboxylate

(S)-ethyl 4-(4-chlorophenyl)-1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-(3-iodophenyl)-1H-pyrrole-2-carboxylate

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