GRADE & PURITY ≥97%(HPLC)

Synonyms

EC-000.2387 | N8-(3-Chloro-4-fluorophenyl)-N2-(1-methyl-4-piperidinyl)-pyrimido[5,4-d]pyrimidine-2,8-diamine dihydrochloride | Tox21_111996_1 | N8-(3-chloro-4-fluorophenyl)-N2-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-2,8-diamine dihydrochloride |

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

EC-000.2387 | N8-(3-Chloro-4-fluorophenyl)-N2-(1-methyl-4-piperidinyl)-pyrimido[5, 4-d]pyrimidine-2, 8-diamine dihydrochloride | Tox21_111996_1 | N8-(3-chloro-4-fluorophenyl)-N2-(1-methylpiperidin-4-yl)pyrimido[5, 4-d]pyrimidine-2, 8-diamine dihydrochloride |

Especificaciones y pureza

≥97%(HPLC)

Mecanismos bioquímicos y fisiológicos

Potent, selective inhibitor of epidermal growth factor receptor (EGFR) tyrosine kinase (IC50= 3 nM). Displays > 1000-fold lower potency against ErbB2 (IC50= 3.4μM) and a range of other related tyrosine kinases (IC50> 10μM). Oral administration inhibits gr

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Pureza

≥97%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: CN1CCC(CC1)NC2=NC=C3C(=N2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl.Cl.Cl
• IUPAC Name: 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine;dihydrochloride
• InChIKey: RFXGEKWBTCMDAW-UHFFFAOYSA-N
• INCHI: 1S/C18H19ClFN7.2ClH/c1-27-6-4-11(5-7-27)25-18-21-9-15-16(26-18)17(23-10-22-15)24-12-2-3-14(20)13(19)8-12;;/h2-3,8-11H,4-7H2,1H3,(H,21,25,26)(H,22,23,24);2*1H
• Isómeros SMILES: CN1CCC(CC1)NC2=NC=C3C(=N2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl.Cl.Cl
• PubChem CID: 46861540
• Peso molecular: 460.77

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Secondary alkylarylamines Aminopyrimidines and derivatives Chlorobenzenes Fluorobenzenes Piperidines Aryl chlorides Aryl fluorides Imidolactams Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Organochlorides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aniline or substituted anilines - Aminopyrimidine - Chlorobenzene - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl fluoride - Aryl halide - Piperidine - Pyrimidine - Imidolactam - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Azacycle - Secondary amine - Organoheterocyclic compound - Organic nitrogen compound - Amine - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)

Discover Target: MTOR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:water, Max Conc. mg/mL: 19.39, Max Conc. mM: 50; Solvent:DMSO, Max Conc. mg/mL: 19.39, Max Conc. mM: 50
• Peso molecular: 460.800 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 459.091 Da
• Monoisotopic Mass: 459.091 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 479.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3