TH-4000E - Moligand™ , CAS No.T614415

CAS: T614415 Cat. No.: T614415 PubChem CID: 51037658

GRADE & PURITY Moligand™

Synonyms

SCHEMBL11903013 | EX-A3689 | GTPL9410 | Kinase inhibitor-1 | (2E)-N-{4-[(3-bromo-4-chlorophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl}-4-(dimethylamino)but-2-enamide | QBACGOWRJDBXSG-ONEGZZNKSA-N | Tarlox-TKI | RN4000E | RN-4000E | SCHEMBL11903016 | MJ8D2M76W

Storage

Room temperature

Specifications

Sinónimos

SCHEMBL11903013 | EX-A3689 | GTPL9410 | Kinase inhibitor-1 | (2E)-N-{4-[(3-bromo-4-chlorophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl}-4-(dimethylamino)but-2-enamide | QBACGOWRJDBXSG-ONEGZZNKSA-N | Tarlox-TKI | RN4000E | RN-4000E | SCHEMBL11903016 | MJ8D2M76W

Especificações e pureza

Moligand™

Condições de armazenamento de armazenamento

Room temperature

Grau

Moligand™

Nomes e identificadores

• Sorrisos canónicos: CN(C/C=C/C(=O)Nc1ncc2c(c1)c(ncn2)Nc1ccc(c(c1)Br)Cl)C
• IUPAC Name: (2E)-N-{4-[(3-bromo-4-chlorophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl}-4-(dimethylamino)but-2-enamide
• InChIKey: QBACGOWRJDBXSG-ONEGZZNKSA-N
• INCHI: 1S/C19H18BrClN6O/c1-27(2)7-3-4-18(28)26-17-9-13-16(10-22-17)23-11-24-19(13)25-12-5-6-15(21)14(20)8-12/h3-6,8-11H,7H2,1-2H3,(H,22,26,28)(H,23,24,25)/b4-3+
• SMILES isoméricas: CN(C)C/C=C/C(=O)NC1=NC=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)Cl)Br
• PubChem CID: 51037658

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridopyrimidines
      • Subclass Pyrido[3,4-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridopyrimidines
• Subclass: Pyrido[3,4-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrido[3,4-d]pyrimidines
• Alternative Parents: Aniline and substituted anilines N-arylamides Aminopyrimidines and derivatives Chlorobenzenes Bromobenzenes Pyridines and derivatives Imidolactams Aryl bromides Aryl chlorides Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Secondary amines Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organobromides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrido[3,4-d]pyrimidine - Aniline or substituted anilines - N-arylamide - Chlorobenzene - Aminopyrimidine - Halobenzene - Bromobenzene - Aryl bromide - Aryl chloride - Imidolactam - Benzenoid - Monocyclic benzene moiety - Aryl halide - Pyridine - Pyrimidine - Heteroaromatic compound - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Carboxamide group - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Secondary amine - Amine - Organohalogen compound - Organobromide - Carbonyl group - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as pyrido[3,4-d]pyrimidines. These are compounds containing the pyrido[3,4-d]pyrimidine ring system, which is a pyridopyrimidine isomer with three ring nitrogen atoms at the 1-, 3-, and 7- position.
• 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

Propriedades químicas e físicas

• Peso molecular: 461.700 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 460.041 Da
• Monoisotopic Mass: 460.041 Da
• Topological Polar Surface Area: 83.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 551.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Perguntas frequentes

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is T614415. InChIKey QBACGOWRJDBXSG-ONEGZZNKSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.