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

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

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: 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+
• Isomeric SMILES: 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
    • Class Pyridopyrimidines
      • Subclass Pyrido[3,4-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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