N-[1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]prop-2-enamide

  • Description:
  • Formula: C29H29N9O2
  • Molar mass: 535.6 g mol-1
  • InChI Key: YSGNGFPNTLERCR-UHFFFAOYSA-N
N-[1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]prop-2-enamide

Identifiers (23)

  • ChEMBL ID: CHEMBL5314499 (Source: ChEMBL)
  • Standard InChI: InChI=1S/C29H29N9O2/c1-4-26(39)34-19-9-11-38(12-10-19)29-30-15-23-27(36-29)28(32-16-31-23)35-20-5-8-25(18(2)13-20)40-21-6-7-24-22(14-21)33-17-37(24)3/h4-8,13-17,19H,1,9-12H2,2-3H3,(H,34,39)(H,31,32,35) (Source: DrugBank)
  • Standard InChI: InChI=1S/C29H29N9O2/c1-4-26(39)34-19-9-11-38(12-10-19)29-30-15-23-27(36-29)28(32-16-31-23)35-20-5-8-25(18(2)13-20)40-21-6-7-24-22(14-21)33-17-37(24)3/h4-8,13-17,19H,1,9-12H2,2-3H3,(H,34,39)(H,31,32,35) (Source: Wikidata)
  • Standard InChIKey: YSGNGFPNTLERCR-UHFFFAOYSA-N (Source: ChEMBL)
  • Standard InChIKey: YSGNGFPNTLERCR-UHFFFAOYSA-N (Source: PubChem)
  • Standard InChIKey: YSGNGFPNTLERCR-UHFFFAOYSA-N (Source: DrugBank)
  • Standard InChIKey: YSGNGFPNTLERCR-UHFFFAOYSA-N (Source: USFDA Purple Book)
  • Standard InChIKey: YSGNGFPNTLERCR-UHFFFAOYSA-N (Source: Wikidata)
  • PubChem CID: 160283094 (Source: PubChem)
  • PubChem CID: 160283094 (Source: Wikidata)
  • Brand Name: Hernexeos (Source: DrugBank)
  • Connectivity SMILES string: CC1=C(C=CC(=C1)NC2=NC=NC3=CN=C(N=C32)N4CCC(CC4)NC(=O)C=C)OC5=CC6=C(C=C5)N(C=N6)C (Source: PubChem)
  • SMILES String: CC1=C(C=CC(=C1)NC2=NC=NC3=CN=C(N=C32)N4CCC(CC4)NC(=O)C=C)OC5=CC6=C(C=C5)N(C=N6)C (Source: PubChem)
  • IUPAC Name: N-[1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]prop-2-enamide (Source: PubChem)
  • Standard InChI: InChI=1S/C29H29N9O2/c1-4-26(39)34-19-9-11-38(12-10-19)29-30-15-23-27(36-29)28(32-16-31-23)35-20-5-8-25(18(2)13-20)40-21-6-7-24-22(14-21)33-17-37(24)3/h4-8,13-17,19H,1,9-12H2,2-3H3,(H,34,39)(H,31,32,35) (Source: PubChem)
  • CAS Registry Number: 2728667-27-2 (Source: PubChem)
  • ChEMBL ID: CHEMBL5314498 (Source: PubChem)
  • European Community Number: 884-819-6 (Source: PubChem)
  • Connectivity SMILES string: C=CC(=O)NC1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4)c3n2)CC1 (Source: ChEMBL)
  • International Nonproprietary Name: Zongertinib (Source: ChEMBL)
  • Preferred Name: ZONGERTINIB (Source: ChEMBL)
  • Standard InChI: InChI=1S/C29H29N9O2/c1-4-26(39)34-19-9-11-38(12-10-19)29-30-15-23-27(36-29)28(32-16-31-23)35-20-5-8-25(18(2)13-20)40-21-6-7-24-22(14-21)33-17-37(24)3/h4-8,13-17,19H,1,9-12H2,2-3H3,(H,34,39)(H,31,32,35) (Source: ChEMBL)
  • US Adopted Name: Zongertinib (Source: ChEMBL)

    • Sources: ChEMBL (7) DrugBank (3) Wikidata (3) PubChem (9) USFDA Purple Book (1)

    Data (56)

  • Mass parameters: 535.2444212 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 9 (Source: PubChem)
  • Molecule statistics: 2 (Source: IUPHAR/BPS Guide to Pharmacology)
  • Molecule statistics: 40 (Source: PubChem)
  • Molecule statistics: 9 (Source: IUPHAR/BPS Guide to Pharmacology)
  • Molecule statistics: 2 (Source: PubChem)
  • Physical properties: 4.42 (Source: ChEMBL)
  • Mass parameters: 535.61 (Source: ChEMBL)
  • Mass parameters: 535.61 (Source: ChEMBL)
  • Mass parameters: 535.24 (Source: IUPHAR/BPS Guide to Pharmacology)
  • Mass parameters: 535.6 (Source: PubChem)
  • Mass parameters: 535.2444212 Da (Source: DrugBank)
  • Mass parameters: 535.2444212 Da (Source: PubChem)
  • Physical properties: -1.22 (Source: ChEMBL)
  • Surface parameters: 122.98 (Source: ChEMBL)
  • Molecule statistics: 0.29 (Source: ChEMBL)
  • Stuctural analysis: 8 (Source: IUPHAR/BPS Guide to Pharmacology)
  • Stuctural analysis: 7 (Source: PubChem)
  • Surface parameters: 123 (Source: PubChem)
  • Surface parameters: 122.98 (Source: IUPHAR/BPS Guide to Pharmacology)
  • Physical properties: 118 (Source: DrugBank)
  • Physical properties: 3.52 (Source: IUPHAR/BPS Guide to Pharmacology)
  • Physical properties: 4.1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 4.1 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 535.24442120 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: 870 (Source: PubChem)
  • Stuctural analysis: 406.7 (Source: PubChem)
  • Mass parameters: 535.6 g/mol (Source: PubChem)
  • Mass parameters: 535.24442120 Da (Source: PubChem)
  • Molecule statistics: 7 (Source: PubChem)
  • Surface parameters: 123 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 5 (Source: ChEMBL)
  • Thermodynamic parameters: 4.42 (Source: ChEMBL)
  • Molecule statistics: 40 (Source: ChEMBL)
  • Molecule statistics: 10 (Source: ChEMBL)
  • Molecule statistics: 2 (Source: ChEMBL)
  • Mass parameters: 535.61 g/mol (Source: ChEMBL)
  • Mass parameters: 535.61 g/mol (Source: ChEMBL)
  • Molecule statistics: -1.22 (Source: ChEMBL)
  • Molecule statistics: 122.98 (Source: ChEMBL)
  • Molecule statistics: 0.29 (Source: ChEMBL)
  • Molecule statistics: 7 (Source: ChEMBL)
  • Molecule statistics: 1 (Source: ChEMBL)

    • Sources: PubChem (30) IUPHAR/BPS Guide to Pharmacology (6) ChEMBL (18) DrugBank (2)

    Information (7)

  • Chemical formula: C29H29N9O2 (Source: PubChem)
  • Chirality: 2 (Source: ChEMBL)
  • Chemical formula: C29H29N9O2 (Source: ChEMBL)
  • Molecule type: Small molecule (Source: ChEMBL)
  • Passes the rule of three : N (Source: ChEMBL)
  • USAN STEM Defintion: tyrosine kinase inhibitors: epidermal growth factor receptor (EGFR) inhibitors (Source: ChEMBL)
  • USAN STEM: -tinib (Source: ChEMBL)

    • Sources: PubChem (1) ChEMBL (6)