Cas no 859212-16-1 (Bafetinib)

Bafetinib structure
Bafetinib structure
Product Name:Bafetinib
CAS No:859212-16-1
MF:C30H31F3N8O
MW:576.615355730057
CID:69046
PubChem ID:11387605
Update Time:2024-10-26

Bafetinib Chemical and Physical Properties

Names and Identifiers

    • (S)-N-(3-([5,5'-Bipyrimidin]-2-ylamino)-4-methylphenyl)-4-((3-(dimethylamino)pyrrolidin-1-yl)methyl)-3-(trifluoromethyl)benzamide
    • Bafetinib (INNO-406)
    • 4-[[(3S)-3-Dimethylaminopyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluor
    • Bafetinib
    • BAFETINIB,PALE YELLOW SOLID
    • INNO-406
    • NS-187
    • INNO 406
    • CNS-9
    • NVW4Z03I9B
    • INNO406
    • 4-[[(3S)-3-DIMETHYLAMINOPYRROLIDIN-1-YL]METHYL]-N-[4-METHYL-3-[(4-PYRIMIDIN-5-YLPYRIMIDIN-2-YL)AMINO]PHENYL]-3-(TRIFLUOROMETHYL)BENZAMIDE
    • (S)-N-(3-([4,5'-bipyrimidin]-2-ylamino)-4-methylphenyl)-4-((3-(dimethylamino)pyrrolidin-1-yl)methyl)-3-(trifluoromethyl)benzamide
    • N-[3-(4,5'-Bipyrimidin-2-Ylamino)-4-Methylphenyl]-4-{[(3s)-3-(Dimethylamino)pyrrolidin-1-Yl]methyl}-3-(Trifluoromethyl)benzamide
    • (S
    • N-[3-([4,5′-Bipyrimidin]-2-ylamino)-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)-1-pyrrolidinyl]methyl]-3-(trifluoromethyl)benzamide (ACI)
    • NS 187
    • 4-(((3S)-3-dimethylaminopyrrolidin-1-yl)methyl)-N-(4-methyl-3-((4-pyrimidin-5-ylpyrimidin-2-yl)amino)phenyl)-3-(trifluoromethyl)benzamide
    • HY-50868
    • BDBM50178612
    • Z2216895155
    • Bafetinib [INN]
    • s1369
    • Bafetinib [USAN:INN]
    • CHEMBL206834
    • N-(3-(((4,5'-bipyrimidin)-2-yl)amino)-4-methylphenyl)-4-(((3S)-3-(dimethylamino)pyrrolidin-1-yl)methyl)-3-(trifluoromethyl)benzamide
    • SCHEMBL2684766
    • (S)-N-(3-(4,5'-bipyrimidin-2-ylamino)-4-methylphenyl)-4-((3-(dimethylamino)pyrrolidin-1-yl)methyl)-3-(trifluoromethyl)benzamide
    • J-522973
    • DTXSID001006512
    • 859212-16-1
    • N-[3-(4,5'-BIPYRIMIDIN-2-YLAMINO)-4-METHYLPHENYL]-4-{[(3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL]METHYL}-3-(TRIFLUOROMETHYL)
    • bafetinibum
    • NSC-799354
    • BAFETINIB [USAN]
    • Benzamide, N-(3-((4,5'-bipyrimidin)-2-ylamino)-4-methylphenyl)-4-(((3S)-3-(dimethylamino)-1-pyrrolidinyl)methyl)-3-(trifluoromethyl)-
    • NSC-788186
    • D71165
    • CCG-270114
    • NSC788186
    • 4-((3-(dimethylamino)pyrrolidin-1-yl)methyl)-N-(4-methyl-3-(4-(pyrimidin-5-yl)pyrimidin-2-ylamino)phenyl)-3-(trifluoromethyl)benzamide
    • Q799775
    • N-[3-({[4,5'-bipyrimidin]-2-yl}amino)-4-methylphenyl]-4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-3-(trifluoromethyl)benzamide
    • EX-A1534
    • BCP22045
    • BAFETINIB (MART.)
    • NSC799354
    • N-[3-([4,5'-Bipyrimidin]-2-ylamino)-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)-1-pyrrolidinyl]methyl]-3-(trifluoromethyl)benzamide; INNO 406; NS 187
    • GLXC-27738
    • NS00071676
    • (S)-4-((3-(dimethylamino)pyrrolidin-1-yl)methyl)-N-(4-methyl-3-(4-(pyrimidin-5-yl)pyrimidin-2-ylamino)phenyl)-3-(trifluoromethyl)benzamide
    • N-(3-((4,5'-bipyrimidin)-2-ylamino)-4-methylphenyl)-4-(((3S)-3-(dimethylamino)pyrrolidin-1-yl)methyl)-3-(trifluoromethyl)benzamide
    • NCGC00386698-03
    • 4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(triluoromethyl)benzamide
    • CHEBI:197107
    • D10202
    • BAFETINIB [MART.]
    • AKOS032945735
    • CS-5142
    • Dual Bcr-Abl/Lyn Tyrosine Kinase Inhibitor INNO-406
    • AS-16314
    • n-(3-((4,5'-bipyrimidin)-2-ylamino)-4-methylphenyl)-4-(((3s)-3-(dimethylamino)-1-pyrrolidinyl)methyl)-3-(trifluoromethyl)benzamide
    • ZGBAJMQHJDFTQJ-DEOSSOPVSA-N
    • UNII-NVW4Z03I9B
    • DB11851
    • Bafetinib (USAN)
    • Benzamide, N-[3-([4,5'-bipyrimidin]-2-ylamino)-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)-1-pyrrolidinyl]methyl]-3-(trifluoromethyl)-
    • N-(3-(4',5'-BIPYRIMIDIN-2-YLAMINO)-4-METHYLPHENYL)-4-(((3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL)METHYL)-3-(TRIFLUOROMETHYL)BENZAMIDE
    • GTPL7906
    • N-[3-(4,5''-BIPYRIMIDIN-2-YLAMINO)-4-METHYLPHENYL]-4-{[(3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL]METHYL}-3-(TRIFLUOROMETHYL)BENZAMIDE
    • NCGC00386698-02
    • N-[3-(4,5'-BIPYRIMIDIN-2-YLAMINO)-4-METHYLPHENYL]-4-{[(3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL]METHYL}-3-(TRIFLUOROMETHYL) BENZAMIDE
    • BAFETINIB [WHO-DD]
    • MDL： N/A
    • Inchi： 1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1
    • InChI Key： ZGBAJMQHJDFTQJ-DEOSSOPVSA-N
    • SMILES： C(N1CC[C@H](N(C)C)C1)C1C=CC(C(=O)NC2C=CC(C)=C(NC3N=CC=C(C4C=NC=NC=4)N=3)C=2)=CC=1C(F)(F)F

Computed Properties

  • Exact Mass: 576.25700
  • Monoisotopic Mass: 576.25729213g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 11
  • Heavy Atom Count: 42
  • Rotatable Bond Count: 8
  • Complexity: 872
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 99.2
  • XLogP3: 4.2

Experimental Properties

  • Density: 1.36
  • Melting Point: 166-168°C
  • PSA: 99.17000
  • LogP: 5.47650

Bafetinib Security Information

Bafetinib Pricemore >>

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Bafetinib Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Sodium bisulfite ,  Sodium bromate Solvents: Ethyl acetate
1.2 Reagents: Oxalyl chloride Catalysts: Dimethylformamide Solvents: Dichloromethane ;  rt
1.3 Reagents: Potassium carbonate Solvents: 1,4-Dioxane ;  reflux
2.1 Reagents: Potassium carbonate Solvents: Dimethylformamide ;  rt
Reference
Design and synthesis of 3-substituted benzamide derivatives as Bcr-Abl kinase inhibitors
Asaki, Tetsuo; et al, Bioorganic & Medicinal Chemistry Letters, 2006, 16(5), 1421-1425

Production Method 2

Reaction Conditions
1.1 Reagents: Potassium carbonate Solvents: Dimethylformamide ;  rt
Reference
Design and synthesis of 3-substituted benzamide derivatives as Bcr-Abl kinase inhibitors
Asaki, Tetsuo; et al, Bioorganic & Medicinal Chemistry Letters, 2006, 16(5), 1421-1425

Bafetinib Raw materials

Bafetinib Preparation Products

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