Cas no 887650-05-7 (Lyn-IN-1)

Lyn-IN-1 structure
Lyn-IN-1 structure
Product Name:Lyn-IN-1
CAS No:887650-05-7
MF:C30H31F3N8O
MW:576.615355730057
MDL:MFCD11973647
CID:69349
PubChem ID:24853523
Update Time:2024-10-26

Lyn-IN-1 Chemical and Physical Properties

Names and Identifiers

    • Bafetinib
    • N-[3-([5,5'-Bipyrimidin]-2-ylamino)-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)-1-pyrrolidinyl]methyl]-3-(trifluoromethyl)benzamide
    • (S)-N-(3-(5,5'-Bipyrimidin-2-ylamino)-4-methylphenyl)-4-((3-(dimethylamino)-pyrrolidin-1-yl)methyl)-3-(trifluoromethyl)benzamide
    • 4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(5-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
    • Bafetinib (INNO-406,NS-187)
    • BAFETINIB(INNO-406)
    • INNO-406,NS-187,Bafetinib
    • QCR-131
    • Lyn-IN-1
    • (S)-N-(3-(5,5'-bipyrimidin-2-ylamino)-4-methylphenyl)-4-((3-(dimethylamino)pyrrolidin-1-yl)methyl)-3-(trifluoromethyl)benzamide
    • BCPP000355
    • isomer of bafetinib
    • Bafetinib analogBafetinib analog
    • SCHEM
    • N-[3-([5,5′-Bipyrimidin]-2-ylamino)-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)-1-pyrrolidinyl]methyl]-3-(trifluoromethyl)benzamide (ACI)
    • CS-0191
    • AKOS005145758
    • AC-26967
    • HY-12039
    • F77585
    • Lyn-IN-1 (Synonyms: Bafetinib analog)?
    • BCP9000374
    • SCHEMBL14698142
    • Benzamide,N-[3-([5,5'-bipyrimidin]-2-ylamino)-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)-1-pyrrolidinyl]methyl]-3-(trifluoromethyl)-
    • NCGC00346514-07
    • NCGC00346514-09
    • 887650-05-7
    • AS-75179
    • NSC-773263
    • EX-A2862
    • BCP01377
    • SW220217-1
    • NSC773263
    • NCGC00346514-01
    • BCP9000375
    • INNO-406;NS-187
    • N-(3-{[5,5'-BIPYRIMIDIN]-2-YLAMINO}-4-METHYLPHENYL)-4-{[(3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL]METHYL}-3-(TRIFLUOROMETHYL)BENZAMIDE
    • ZOPBZHLJXQAQON-VWLOTQADSA-N
    • Q-101401
    • (S)-N-(3-([5,5'-Bipyrimidin]-2-ylamino)-4-methylphenyl)-4-((3-(dimethylamino)pyrrolidin-1-yl)methyl)-3-(trifluoromethyl)benzamide
    • Bafetinib analog
    • MDL: MFCD11973647
    • Inchi: 1S/C30H31F3N8O/c1-19-4-7-24(11-27(19)39-29-36-14-23(15-37-29)22-12-34-18-35-13-22)38-28(42)20-5-6-21(26(10-20)30(31,32)33)16-41-9-8-25(17-41)40(2)3/h4-7,10-15,18,25H,8-9,16-17H2,1-3H3,(H,38,42)(H,36,37,39)/t25-/m0/s1
    • InChI Key: ZOPBZHLJXQAQON-VWLOTQADSA-N
    • SMILES: C(N1CC[C@H](N(C)C)C1)C1C=CC(C(=O)NC2C=CC(C)=C(NC3N=CC(C4C=NC=NC=4)=CN=3)C=2)=CC=1C(F)(F)F

Computed Properties

  • Exact Mass: 576.25700
  • Monoisotopic Mass: 576.25729213 g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 11
  • Heavy Atom Count: 42
  • Rotatable Bond Count: 8
  • Complexity: 864
  • 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
  • XLogP3: 4.1
  • Topological Polar Surface Area: 99.2
  • Molecular Weight: 576.6

Experimental Properties

  • Density: 1.36
  • PSA: 99.17000
  • LogP: 5.47650

Lyn-IN-1 Security Information

  • Signal Word:Warning
  • Hazard Statement: H302
  • Warning Statement: P280-P305+P351+P338
  • Storage Condition:Powder -20°C 3 years ? 4°C 2 years In solvent -80°C 6 months ? -20°C 1 month

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