N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine

  • Description:
  • Formula: C29H26ClFN4O4S
  • Molar mass: 581.1 g mol-1
  • InChI Key: BCFGMOOMADDAQU-UHFFFAOYSA-N
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine

Identifiers (22)

  • Standard InChI: InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) (Source: PubChem)
  • IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine (Source: PubChem)
  • PubChem CID: 208908 (Source: PubChem)
  • SMILES String: CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl (Source: PubChem)
  • CAS Registry Number: 231277-92-2 (Source: PubChem)
  • Connectivity SMILES string: CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl (Source: PubChem)
  • Standard InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N (Source: PubChem)
  • ChEBI ID: CHEBI:49603 (Source: PubChem)
  • ChEMBL ID: CHEMBL554 (Source: PubChem)
  • CompTox Dashboard Compound ID: DTXCID5026675 (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID7046675 (Source: PubChem)
  • European Community Number: 878-720-7 (Source: PubChem)
  • Wikidata ID: Q420323 (Source: PubChem)
  • WHO ATC Classification Drug Code: L01EH01 (Source: ChEMBL)
  • WHO ATC Classification Drug Name: Lapatinib (Source: ChEMBL)
  • British National Formulary: Lapatinib (Source: ChEMBL)
  • Connectivity SMILES string: CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 (Source: ChEMBL)
  • International Nonproprietary Name: Lapatinib (Source: ChEMBL)
  • Merck Index Name: Lapatinib (Source: ChEMBL)
  • Preferred Name: LAPATINIB (Source: ChEMBL)
  • Standard InChI: InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) (Source: ChEMBL)
  • Standard InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N (Source: ChEMBL)
  • Data (39)

  • Thermodynamic parameters: 5.1 (Source: PubChem)
  • Surface parameters: 40 (Source: PubChem)
  • Molecule statistics: 9 (Source: PubChem)
  • Molecule statistics: 2 (Source: PubChem)
  • Stuctural analysis: 898 (Source: PubChem)
  • Molecule statistics: 11 (Source: PubChem)
  • Surface parameters: 115 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 5.1 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 580.1347324 Da (Source: PubChem)
  • Molecule statistics: 40 (Source: PubChem)
  • Molecule statistics: 9 (Source: PubChem)
  • Molecule statistics: 2 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 898 (Source: PubChem)
  • Stuctural analysis: 435.4 (Source: PubChem)
  • Mass parameters: 581.1 g/mol (Source: PubChem)
  • Mass parameters: 580.1347324 Da (Source: PubChem)
  • Molecule statistics: 11 (Source: PubChem)
  • Surface parameters: 115 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 5 (Source: ChEMBL)
  • Thermodynamic parameters: 6.14 (Source: ChEMBL)
  • Molecule statistics: 40 (Source: ChEMBL)
  • Molecule statistics: 8 (Source: ChEMBL)
  • Molecule statistics: 2 (Source: ChEMBL)
  • Mass parameters: 581.07 g/mol (Source: ChEMBL)
  • Mass parameters: 581.07 g/mol (Source: ChEMBL)
  • Molecule statistics: -1.59 (Source: ChEMBL)
  • Molecule statistics: 106.35 (Source: ChEMBL)
  • Molecule statistics: 0.18 (Source: ChEMBL)
  • Molecule statistics: 11 (Source: ChEMBL)
  • Molecule statistics: 2 (Source: ChEMBL)
  • Information (7)

  • Chemical formula: C29H26ClFN4O4S (Source: PubChem)
  • Chirality: 2 (Source: ChEMBL)
  • Chemical formula: C29H26ClFN4O4S (Source: ChEMBL)
  • Molecule type: Small molecule (Source: ChEMBL)
  • Passes the rule of three : N (Source: ChEMBL)
  • USAN STEM Defintion: tyrosine kinase inhibitors (Source: ChEMBL)
  • USAN STEM: -tinib (Source: ChEMBL)