BIBU 1361 dihydrochloride - ≥97%(HPLC) , CAS No.1643609-75-9

CAS: 1643609-75-9 Cat. No.: B286984 Peso molecular: 516.87 PubChem CID: 46861539

GRADE & PURITY ≥97%(HPLC)

Synonyms

BIBU 1361 DIHYDROCHLORIDE | N-(3-Chloro-4-fluorophenyl)-6-[4-[(diethylamino)methyl]-1-piperidinyl]-pyrimido[5,4-d]pyrimidin-4-amine dihydrochloride | PYRIMIDO[5,4-D]PYRIMIDIN-4-AMINE,N-(3-CHLORO-4-FLUOROPHENYL)-6-[4-[(DIETHYLAMINO)METHYL]-1-PIPERIDINYL]-

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

BIBU 1361 DIHYDROCHLORIDE | N-(3-Chloro-4-fluorophenyl)-6-[4-[(diethylamino)methyl]-1-piperidinyl]-pyrimido[5, 4-d]pyrimidin-4-amine dihydrochloride | PYRIMIDO[5, 4-D]PYRIMIDIN-4-AMINE, N-(3-CHLORO-4-FLUOROPHENYL)-6-[4-[(DIETHYLAMINO)METHYL]-1-PIPERIDINYL]-

Especificaciones y pureza

≥97%(HPLC)

Mecanismos bioquímicos y fisiológicos

Potent inhibitor of epidermal growth factor receptor (EGFR) tyrosine kinase (IC50= 3 nM). Displays ~ 100-fold lower potency against ErbB2 (IC50= 290 nM) and is selective over a range of other related tyrosine kinases (IC50> 10μM). Blocks downstream EGFR s

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: CCN(CC)CC1CCN(CC1)C2=NC=C3C(=N2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl.Cl.Cl
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-6-[4-(diethylaminomethyl)piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine;dihydrochloride
• InChIKey: ZNNWCQCQUKAMGL-UHFFFAOYSA-N
• INCHI: 1S/C22H27ClFN7.2ClH/c1-3-30(4-2)13-15-7-9-31(10-8-15)22-25-12-19-20(29-22)21(27-14-26-19)28-16-5-6-18(24)17(23)11-16;;/h5-6,11-12,14-15H,3-4,7-10,13H2,1-2H3,(H,26,27,28);2*1H
• Isómeros SMILES: CCN(CC)CC1CCN(CC1)C2=NC=C3C(=N2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl.Cl.Cl
• PubChem CID: 46861539
• Peso molecular: 516.87

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: Aniline and substituted anilines Aminopyrimidines and derivatives Fluorobenzenes Chlorobenzenes Piperidines Imidolactams Aryl chlorides Aryl fluorides Heteroaromatic compounds Trialkylamines Secondary amines Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Organochlorides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aniline or substituted anilines - Dialkylarylamine - Aminopyrimidine - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Piperidine - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Tertiary aliphatic amine - Secondary amine - Azacycle - Organoheterocyclic compound - Organochloride - Organohalogen compound - Hydrochloride - Organofluoride - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
• 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

Propiedades químicas y físicas

• Solubilidad: Solvent:water, Max Conc. mg/mL: 51.69, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 12.92, Max Conc. mM: 25
• Peso molecular: 516.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 515.153 Da
• Monoisotopic Mass: 515.153 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 546.000
• 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

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