BHF-177 - Moligand™ , CAS No.917896-43-6

CAS: 917896-43-6 Cat. No.: B608038 PubChem CID: 56940925

GRADE & PURITY Moligand™

Synonyms

73Q4TVR90S | ADHZHPOKTRHZGT-DXCKQFNASA-N | 4-Pyrimidinamine, N-(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl-2-methyl-5-[4-(trifluoromethyl)phenyl]- | UNII-73Q4TVR90S | N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine

Storage

Room temperature

Specifications

Synonyms

73Q4TVR90S | ADHZHPOKTRHZGT-DXCKQFNASA-N | 4-Pyrimidinamine, N-(1R, 2R, 4S)-bicyclo[2.2.1]hept-2-yl-2-methyl-5-[4-(trifluoromethyl)phenyl]- | UNII-73Q4TVR90S | N-[(1R, 2R, 4S)-bicyclo[2.2.1]heptan-2-yl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

MODULATOR

Names and Identifiers

• Canonical Smiles: Cc1ncc(c(n1)N[C@@H]1C[C@@H]2C[C@H]1CC2)c1ccc(cc1)C(F)(F)F
• IUPAC Name: N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
• InChIKey: ADHZHPOKTRHZGT-DXCKQFNASA-N
• INCHI: 1S/C19H20F3N3/c1-11-23-10-16(13-4-6-15(7-5-13)19(20,21)22)18(24-11)25-17-9-12-2-3-14(17)8-12/h4-7,10,12,14,17H,2-3,8-9H2,1H3,(H,23,24,25)/t12-,14+,17+/m0/s1
• Isomeric SMILES: CC1=NC=C(C(=N1)N[C@@H]2C[C@H]3CC[C@@H]2C3)C4=CC=C(C=C4)C(F)(F)F
• PubChem CID: 56940925

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Trifluoromethylbenzenes Bicyclic monoterpenoids Aromatic monoterpenoids Aminopyrimidines and derivatives Imidolactams Heteroaromatic compounds Azacyclic compounds Organofluorides Hydrocarbon derivatives Amines Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-phenylpyrimidine - Trifluoromethylbenzene - Aromatic monoterpenoid - Norbornane monoterpenoid - Bicyclic monoterpenoid - Monoterpenoid - Aminopyrimidine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Heteroaromatic compound - Azacycle - Organofluoride - Organonitrogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic nitrogen compound - Amine - Alkyl halide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

Associated Targets(non-human)

NIH3T3 (5395 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 347.400 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 347.161 Da
• Monoisotopic Mass: 347.161 Da
• Topological Polar Surface Area: 37.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 461.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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: 1