N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine

  • Description:
  • Formula: C22H24BrFN4O2
  • Molar mass: 475.4 g mol-1
  • InChI Key: UHTHHESEBZOYNR-UHFFFAOYSA-N
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine

Identifiers (26)

  • Standard InChI: InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27) (Source: PubChem)
  • IUPAC Name: N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine (Source: PubChem)
  • PubChem CID: 3081361 (Source: PubChem)
  • SMILES String: CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)OC (Source: PubChem)
  • IUPAC Name: N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine (Source: Human Metabolome Database)
  • SMILES String: COC1=C(OCC2CCNCC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1 (Source: Human Metabolome Database)
  • Standard InChI: InChI=1S/C21H22BrFN4O2/c1-28-19-9-15-18(10-20(19)29-11-13-4-6-24-7-5-13)25-12-26-21(15)27-17-3-2-14(22)8-16(17)23/h2-3,8-10,12-13,24H,4-7,11H2,1H3,(H,25,26,27) (Source: Human Metabolome Database)
  • Standard InChIKey: HTCPERSEGREUFC-UHFFFAOYSA-N (Source: Human Metabolome Database)
  • CAS Registry Number: 443913-73-3 (Source: Wikidata)
  • IUPAC Name: N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine (Source: USEPA CompTox Dashboard)
  • Brand Name: Caprelsa (Source: USEPA CompTox Dashboard)
  • Brand Name: Caprelsa (Source: Human Metabolome Database)
  • Brand Name: Caprelsa (Source: DrugBank)
  • Standard InChI: InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27) (Source: Wikidata)
  • Standard InChIKey: UHTHHESEBZOYNR-UHFFFAOYSA-N (Source: Wikidata)
  • Standard InChIKey: UHTHHESEBZOYNR-UHFFFAOYSA-N (Source: Wikidata)
  • Standard InChIKey: UHTHHESEBZOYNR-UHFFFAOYSA-N (Source: Probes and Drugs)
  • Standard InChIKey: UHTHHESEBZOYNR-UHFFFAOYSA-N (Source: USEPA CompTox Dashboard)
  • CAS Registry Number: 443913-73-3 (Source: PubChem)
  • Connectivity SMILES string: CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)OC (Source: PubChem)
  • Standard InChIKey: UHTHHESEBZOYNR-UHFFFAOYSA-N (Source: PubChem)
  • ChEBI ID: CHEBI:49960 (Source: PubChem)
  • ChEMBL ID: CHEMBL24828 (Source: PubChem)
  • CompTox Dashboard Compound ID: DTXCID9026681 (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID1046681 (Source: PubChem)
  • Wikidata ID: Q7914515 (Source: PubChem)

    • Sources: PubChem (12) Human Metabolome Database (5) Wikidata (4) USEPA CompTox Dashboard (3) DrugBank (1) Probes and Drugs (1)

    Data (39)

  • Mass parameters: 475.36 g/mol (Source: ChEMBL)
  • Surface parameters: 62.74 (Source: ChEMBL)
  • Molecule statistics: 5 (Source: ChEMBL)
  • Molecule statistics: 1 (Source: ChEMBL)
  • Molecule statistics: 5 (Source: ChEMBL)
  • Molecule statistics: 30 (Source: ChEMBL)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 4.9 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 474.10667 Da (Source: PubChem)
  • Molecule statistics: 30 (Source: PubChem)
  • Molecule statistics: 7 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 539 (Source: PubChem)
  • Stuctural analysis: 332.4 (Source: PubChem)
  • Mass parameters: 475.4 g/mol (Source: PubChem)
  • Mass parameters: 474.10667 Da (Source: PubChem)
  • Molecule statistics: 6 (Source: PubChem)
  • Surface parameters: 59.5 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Physical properties: 3 (Source: Probes and Drugs)
  • Physical properties: 3 (Source: ChEMBL)
  • Mass parameters: 475.327 (Source: Human Metabolome Database)
  • Mass parameters: 475.354 (Source: DrugBank)
  • Thermodynamic parameters: 5.69 (Source: DrugCentral 2023)
  • Stuctural analysis: 539 (Source: IUPHAR/BPS Guide to Pharmacology)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 19 (Source: DrugBank)
  • Stuctural analysis: 6 (Source: Probes and Drugs)
  • Stuctural analysis: 1 (Source: Probes and Drugs)
  • Stuctural analysis: -0.87 (Source: ChEMBL)
  • Physical properties: 6 (Source: Probes and Drugs)
  • Molecule statistics: 4.43 (Source: ChEMBL)

    • Sources: ChEMBL (9) PubChem (21) Probes and Drugs (4) Human Metabolome Database (1) DrugBank (2) DrugCentral 2023 (1) IUPHAR/BPS Guide to Pharmacology (1)

    Information (1)

  • Chemical formula: C22H24BrFN4O2 (Source: PubChem)

    • Sources: PubChem (1)