2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-5,6,7,8-tetrahydropteridin-6-one

• ChemBase ID: 312818
• Molecular Formular: C19H23F2N5O2
• Molecular Mass: 391.4150264
• Monoisotopic Mass: 391.18198144
• SMILES: c1(c(cc(cc1F)Nc1nc2c(cn1)N(C(=O)C(N2CCC(C)C)C)C)F)O
• Canonical SMILES: CC(CCN1C(C)C(=O)N(c2c1nc(nc2)Nc1cc(F)c(c(c1)F)O)C)C
• InChI: InChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)
• InChIKey: DTEKTGDVSARYDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-5,6,7,8-tetrahydropteridin-6-one
• IUPAC Traditional name: 2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7H-pteridin-6-one
• Synonyms: BI-D1870

Database IDs

• CAS Number: 501437-28-1

CALCULATED PROPERTIES

• Acid pKa: 8.28118
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.7384543
• LogD (pH = 7.4): 3.7809374
• Log P: 3.835575
• Molar Refractivity: 102.6462 cm^3
• Polarizability: 37.508904 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: S6 Kinase

Product Information

• Salt Data: Free Base