4-(Fluorophenyl)-1-cyclopropylmethyl-5-(2-amino-4-pyrimidinyl)imidazole , CAS No.165806-51-9

CAS: 165806-51-9 Cat. No.: F667818 Molecular Weight: 309.34

Synonyms

1bmk | SB-218655 | 4-(FLUOROPHENYL)-1-CYCLOPROPYLMETHYL-5-(2-AMINO-4-PYRIMIDINYL)IMIDAZOLE | 4-(1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)pyrimidin-2-amine | 4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1h-imidazol-5-yl]pyrimidin-2-amine |

Storage

Room temperature

Specifications

Synonyms

1bmk | SB-218655 | 4-(FLUOROPHENYL)-1-CYCLOPROPYLMETHYL-5-(2-AMINO-4-PYRIMIDINYL)IMIDAZOLE | 4-(1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)pyrimidin-2-amine | 4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1h-imidazol-5-yl]pyrimidin-2-amine |

Storage

Room temperature

Product Properties

• ALogP: 2.1

Names and Identifiers

• Canonical Smiles: C1CC1CN2C=NC(=C2C3=NC(=NC=C3)N)C4=CC=C(C=C4)F
• IUPAC Name: 4-[3-(cyclopropylmethyl)-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine
• InChIKey: DFEYXQGDDCDXJK-UHFFFAOYSA-N
• INCHI: 1S/C17H16FN5/c18-13-5-3-12(4-6-13)15-16(14-7-8-20-17(19)22-14)23(10-21-15)9-11-1-2-11/h3-8,10-11H,1-2,9H2,(H2,19,20,22)
• Isomeric SMILES: C1CC1CN2C=NC(=C2C3=NC(=NC=C3)N)C4=CC=C(C=C4)F
• Molecular Weight: 309.34
• Reaxy-Rn: 11538283
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11538283&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Fluorobenzenes Aminopyrimidines and derivatives N-substituted imidazoles Aryl fluorides Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-phenylimidazole - 4-phenylimidazole - Aminopyrimidine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Benzenoid - Heteroaromatic compound - Azacycle - Organofluoride - Organohalogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Primary amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• External Descriptors: organofluorine compound - aminopyrimidine - imidazoles

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(Human)

MAPK14 Tchem Mitogen-activated protein kinase 14 (1 Activities)

Discover Target: MAPK14

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 309.340 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 309.139 Da
• Monoisotopic Mass: 309.139 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 396.000
• 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: 1