9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]-1H,2H-benzo[h]1,6-naphthyridin-2-one

• ChemBase ID: 312750
• Molecular Formular: C24H15F3N4O
• Molecular Mass: 432.3973096
• Monoisotopic Mass: 432.11979578
• SMILES: n1(c(=O)ccc2cnc3c(c12)cc(cc3)c1cnc(cc1)N)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: Nc1ccc(cn1)c1ccc2c(c1)c1c(cn2)ccc(=O)n1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H15F3N4O/c25-24(26,27)17-2-1-3-18(11-17)31-22(32)9-6-16-13-29-20-7-4-14(10-19(20)23(16)31)15-5-8-21(28)30-12-15/h1-13H,(H2,28,30)
• InChIKey: GUXXEUUYCAYESJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]-1H,2H-benzo[h]1,6-naphthyridin-2-one
• IUPAC Traditional name: 9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h]1,6-naphthyridin-2-one
• Synonyms: Torin 2

Database IDs

• CAS Number: 1223001-51-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5406187
• LogD (pH = 7.4): 4.3152275
• Log P: 4.3497543
• Molar Refractivity: 116.0609 cm^3
• Polarizability: 44.416534 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: mTOR

Product Information

• Salt Data: Free Base