N-(5-fluoropyridin-2-yl)-2-methyl-6-(pyrrolidin-2-yl)pyridin-4-amine

• ChemBase ID: 62340
• Molecular Formular: C15H17FN4
• Molecular Mass: 272.3206832
• Monoisotopic Mass: 272.14372478
• SMILES: n1c(cc(Nc2ncc(F)cc2)cc1C)C1NCCC1
• Canonical SMILES: Cc1cc(Nc2ccc(cn2)F)cc(n1)C1CCCN1
• InChI: InChI=1S/C15H17FN4/c1-10-7-12(20-15-5-4-11(16)9-18-15)8-14(19-10)13-3-2-6-17-13/h4-5,7-9,13,17H,2-3,6H2,1H3,(H,18,19,20)
• InChIKey: WJRNJPMAYDJMGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-fluoropyridin-2-yl)-2-methyl-6-(pyrrolidin-2-yl)pyridin-4-amine
• IUPAC Traditional name: N-(5-fluoropyridin-2-yl)-2-methyl-6-(pyrrolidin-2-yl)pyridin-4-amine
• Synonyms: (5-Fluoro-pyridin-2-yl)-(2-methyl-6-pyrrolidin-2-yl-pyridin-4-yl)-amine

Database IDs

• MDL Number: MFCD21605929
• PubChem SID: 162028079
• PubChem CID: 66509341

CALCULATED PROPERTIES

• Acid pKa: 16.291098
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2634734
• LogD (pH = 7.4): 0.099377386
• Log P: 2.103931
• Molar Refractivity: 75.3639 cm^3
• Polarizability: 28.840437 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false