5-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-2,9-dimethyl-2,4,6,9-tetraazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

• ChemBase ID: 313247
• Molecular Formular: C26H30N6O3
• Molecular Mass: 474.5548
• Monoisotopic Mass: 474.23793885
• SMILES: C1CC(CCN1c1ccc(c(c1)OCC)Nc1nc2c(cn1)n(c(=O)c1c(n2C)cccc1)C)O
• Canonical SMILES: CCOc1cc(ccc1Nc1ncc2c(n1)n(C)c1ccccc1c(=O)n2C)N1CCC(CC1)O
• InChI: InChI=1S/C26H30N6O3/c1-4-35-23-15-17(32-13-11-18(33)12-14-32)9-10-20(23)28-26-27-16-22-24(29-26)30(2)21-8-6-5-7-19(21)25(34)31(22)3/h5-10,15-16,18,33H,4,11-14H2,1-3H3,(H,27,28,29)
• InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-2,9-dimethyl-2,4,6,9-tetraazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• IUPAC Traditional name: 5-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-2,9-dimethyl-2,4,6,9-tetraazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• Synonyms: XMD8-92

Database IDs

• CAS Number: 1234480-50-2

CALCULATED PROPERTIES

• Acid pKa: 13.51661
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.930143
• LogD (pH = 7.4): 3.0329993
• Log P: 3.0344517
• Molar Refractivity: 136.807 cm^3
• Polarizability: 50.57227 Å^3
• Polar Surface Area: 94.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: ERK

Product Information

• Salt Data: Free Base