2-[(3-{[2-(dimethylamino)phenyl]methyl}-2-(pyridin-4-yl)-1,3-diazinan-1-yl)methyl]-N,N-dimethylaniline

• ChemBase ID: 313041
• Molecular Formular: C27H35N5
• Molecular Mass: 429.6003
• Monoisotopic Mass: 429.28924615
• SMILES: C1(N(CCCN1Cc1c(cccc1)N(C)C)Cc1c(cccc1)N(C)C)c1ccncc1
• Canonical SMILES: CN(c1ccccc1CN1CCCN(C1c1ccncc1)Cc1ccccc1N(C)C)C
• InChI: InChI=1S/C27H35N5/c1-29(2)25-12-7-5-10-23(25)20-31-18-9-19-32(27(31)22-14-16-28-17-15-22)21-24-11-6-8-13-26(24)30(3)4/h5-8,10-17,27H,9,18-21H2,1-4H3
• InChIKey: KVQOGDQTWWCZFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-{[2-(dimethylamino)phenyl]methyl}-2-(pyridin-4-yl)-1,3-diazinan-1-yl)methyl]-N,N-dimethylaniline
• IUPAC Traditional name: 2-[(3-{[2-(dimethylamino)phenyl]methyl}-2-(pyridin-4-yl)-1,3-diazinan-1-yl)methyl]-N,N-dimethylaniline
• Synonyms: NSC136476; GANT61

Database IDs

• CAS Number: 500579-04-4

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4240708
• LogD (pH = 7.4): 4.5259504
• Log P: 4.5949616
• Molar Refractivity: 136.1793 cm^3
• Polarizability: 51.695545 Å^3
• Polar Surface Area: 25.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Hedgehog; Smoothened

Product Information

• Salt Data: Free Base