Benzamide, 4-(((7-chloro-3,4-dihydro-3-methyl-2-((4-methyl-1-piperazinyl)methyl)-4-oxo-6-quinazolinyl)methyl)-2-propyn-1-ylamino)-N-(3-pyridinylmethyl)-

Base Information

• Chemical Name: Benzamide, 4-(((7-chloro-3,4-dihydro-3-methyl-2-((4-methyl-1-piperazinyl)methyl)-4-oxo-6-quinazolinyl)methyl)-2-propyn-1-ylamino)-N-(3-pyridinylmethyl)-
• CAS No.: 289715-28-2
• Molecular Formula: C32H34ClN7O2
• Molecular Weight: 584.121
• UNII: 55I8ETE76Y
• DSSTox Substance ID: DTXSID90183174
• Wikidata: Q27261311
• Pharos Ligand ID: NCZYSMDN3H8Y
• ChEMBL ID: CHEMBL123756
• Mol file: 289715-28-2.mol

Synonyms:289715-28-2;CB 300919;CB-300919;Benzamide, 4-(((7-chloro-3,4-dihydro-3-methyl-2-((4-methyl-1-piperazinyl)methyl)-4-oxo-6-quinazolinyl)methyl)-2-propyn-1-ylamino)-N-(3-pyridinylmethyl)-;UNII-55I8ETE76Y;55I8ETE76Y;CHEMBL123756;Benzamide, 4-(((7-chloro-3,4-dihydro-3-methyl-2-((4-methyl-1-piperazinyl)methyl)-4-oxo-6-quinazolinyl)methyl)-2-propynylamino)-N-(3-pyridinylmethyl)-;4-[[7-chloro-3-methyl-2-[(4-methylpiperazin-1-yl)methyl]-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide;SCHEMBL6584545;DTXSID90183174;LWTCFUSGPRGUBX-UHFFFAOYSA-N;BDBM50117198;CS-0523;MPI-0479626;NCGC00378821-01;4-(((7-Chloro-3-methyl-2-((4-methylpiperazin-1-yl)methyl)-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)(prop-2-yn-1-yl)amino)-N-(pyridin-3-ylmethyl)benzamide;HY-14375;MS-30457;A924598;Q27261311;4-{[7-Chloro-3-methyl-2-(4-methyl-piperazin-1-ylmethyl)-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl]-prop-2-ynyl-amino}-N-pyridin-3-ylmethyl-benzamide

Chemical Property of Benzamide, 4-(((7-chloro-3,4-dihydro-3-methyl-2-((4-methyl-1-piperazinyl)methyl)-4-oxo-6-quinazolinyl)methyl)-2-propyn-1-ylamino)-N-(3-pyridinylmethyl)-

Chemical Property:

• Melting Point: 120℃
• PSA: 83.47000
• Density: 1.26
• LogP: 4.75380
• Storage Temp.: Sealed in dry,Store in freezer, under -20°C
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 583.2462510
• Heavy Atom Count: 42
• Complexity: 1010

Purity/Quality:

97% ^*data from raw suppliers

CB-300919 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CCN(CC1)CC2=NC3=C(C=C(C(=C3)Cl)CN(CC#C)C4=CC=C(C=C4)C(=O)NCC5=CN=CC=C5)C(=O)N2C

Technology Process of Benzamide, 4-(((7-chloro-3,4-dihydro-3-methyl-2-((4-methyl-1-piperazinyl)methyl)-4-oxo-6-quinazolinyl)methyl)-2-propyn-1-ylamino)-N-(3-pyridinylmethyl)-

There total 19 articles about Benzamide, 4-(((7-chloro-3,4-dihydro-3-methyl-2-((4-methyl-1-piperazinyl)methyl)-4-oxo-6-quinazolinyl)methyl)-2-propyn-1-ylamino)-N-(3-pyridinylmethyl)- 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: 70.0%

3-Aminomethylpyridine (3731-52-0) + tert-butyl 4-[N-[7-chloro-3-methyl-2-(4-methylpiperazin-1-ylmethyl)-4-oxo-3,4-dihydroquinazolin-6-ylmethyl]-N-(prop-2-ynyl)amino]benzoate (289686-90-4) → CB 300919 (289715-28-2)

Guidance literature:

tert-butyl 4-[N-[7-chloro-3-methyl-2-(4-methylpiperazin-1-ylmethyl)-4-oxo-3,4-dihydroquinazolin-6-ylmethyl]-N-(prop-2-ynyl)amino]benzoate; With trifluoroacetic acid; In dichloromethane; at 20 ℃; for 0.916667h;

3-Aminomethylpyridine; With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In DMF (N,N-dimethyl-formamide); at 0 - 20 ℃; for 3h; Under argon;

Reference yield:

3-chloro-p-toluidine (95-74-9,827571-80-2) → CB 300919 (289715-28-2)

Guidance literature:

Multi-step reaction with 18 steps

1: 86 percent / pyridine / ethyl acetate / 18 h / 20 °C

2: 48 percent / glacial AcOH; Br₂ / 1.5 h / 15 °C

3: 94 percent / AcOH; conc. HCl / 24 h / 118 °C

4: 6.52 g / N-methylpyrrolidinone / 2 h / 163 °C

5: 93 percent / aq. KOH; H₂O₂ / 2 h / 130 °C

6: 97 percent / tetrahydrofuran / 6 h / 20 °C

7: 90 percent / DMAP / 3 h / 80 °C

8: 90 percent / pyridine / dimethylformamide / 2 h / 20 °C

9: 0.230 g / methanol; tetrahydrofuran / 26 h / 20 °C

10: 76 percent / 48percent aq. HBr / 7 h / 120 °C

11: 98 percent / DMAP; Et₃N / CH₂Cl₂ / 0.5 h / 20 °C

12: 51 percent / NBS; dibenzoyl peroxide / CCl₄ / 3.83 h / 85 °C / Irradiation

13: 73 percent / 2,6-lutidine / dimethylformamide / 5.5 h / 120 °C

14: 80 percent / aq. NaOH / tetrahydrofuran / 1 h / 20 °C

15: 94 percent / Et₃N / CH₂Cl₂ / 0.92 h

16: 77 percent / CH₂Cl₂ / 2.5 h / 20 °C

17: 0.142 g / TFA / CH₂Cl₂ / 0.92 h / 20 °C

18: PyBOP; diisopropylethylamine / dimethylformamide / 3 h

With pyridine; 2,6-dimethylpyridine; 1-methyl-pyrrolidin-2-one; hydrogenchloride; dmap; potassium hydroxide; sodium hydroxide; N-Bromosuccinimide; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; dihydrogen peroxide; bromine; acetic acid; triethylamine; N-ethyl-N,N-diisopropylamine; trifluoroacetic acid; dibenzoyl peroxide; In tetrahydrofuran; methanol; tetrachloromethane; dichloromethane; ethyl acetate; N,N-dimethyl-formamide;

DOI:10.1021/jm011081s

Reference yield:

2-bromo-5-chloro-4-methylaniline (102170-52-5) → CB 300919 (289715-28-2)

Guidance literature:

Multi-step reaction with 15 steps

1: 6.52 g / N-methylpyrrolidinone / 2 h / 163 °C

2: 93 percent / aq. KOH; H₂O₂ / 2 h / 130 °C

3: 97 percent / tetrahydrofuran / 6 h / 20 °C

4: 90 percent / DMAP / 3 h / 80 °C

5: 90 percent / pyridine / dimethylformamide / 2 h / 20 °C

6: 0.230 g / methanol; tetrahydrofuran / 26 h / 20 °C

7: 76 percent / 48percent aq. HBr / 7 h / 120 °C

8: 98 percent / DMAP; Et₃N / CH₂Cl₂ / 0.5 h / 20 °C

9: 51 percent / NBS; dibenzoyl peroxide / CCl₄ / 3.83 h / 85 °C / Irradiation

10: 73 percent / 2,6-lutidine / dimethylformamide / 5.5 h / 120 °C

11: 80 percent / aq. NaOH / tetrahydrofuran / 1 h / 20 °C

12: 94 percent / Et₃N / CH₂Cl₂ / 0.92 h

13: 77 percent / CH₂Cl₂ / 2.5 h / 20 °C

14: 0.142 g / TFA / CH₂Cl₂ / 0.92 h / 20 °C

15: PyBOP; diisopropylethylamine / dimethylformamide / 3 h

With pyridine; 2,6-dimethylpyridine; 1-methyl-pyrrolidin-2-one; dmap; potassium hydroxide; sodium hydroxide; N-Bromosuccinimide; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; dihydrogen peroxide; triethylamine; N-ethyl-N,N-diisopropylamine; trifluoroacetic acid; dibenzoyl peroxide; In tetrahydrofuran; methanol; tetrachloromethane; dichloromethane; N,N-dimethyl-formamide;

DOI:10.1021/jm011081s

upstream raw materials:

3-Aminomethylpyridine

N-(3-chloro-4-methylphenyl)acetamide

2-bromo-5-chloro-4-methylaniline

2-amino-5-methyl-4-chlorobenzoic acid

Downstream raw materials:

4-[N-[7-chloro-3-methyl-2-(4-methyl-piperazin-1-yl)methyl-4-oxo-3,4-dihydroquinazolin-6-ylmethyl]-N-(prop-2-ynyl)amino]-N-(3-pyridylmethyl)benzamide hydrochloride salt

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