3-(2,4-diaminopteridin-6-yl)phenol

• ChemBase ID: 312784
• Molecular Formular: C12H10N6O
• Molecular Mass: 254.2474
• Monoisotopic Mass: 254.09160897
• SMILES: c1(cc(ccc1)c1nc2c(nc(nc2nc1)N)N)O
• Canonical SMILES: Oc1cccc(c1)c1cnc2c(n1)c(N)nc(n2)N
• InChI: InChI=1S/C12H10N6O/c13-10-9-11(18-12(14)17-10)15-5-8(16-9)6-2-1-3-7(19)4-6/h1-5,19H,(H4,13,14,15,17,18)
• InChIKey: UOORQSPLBHUQDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-diaminopteridin-6-yl)phenol
• IUPAC Traditional name: 3-(2,4-diaminopteridin-6-yl)phenol
• Synonyms: TG 100713

Database IDs

• CAS Number: 925705-73-3

CALCULATED PROPERTIES

• Acid pKa: 9.570506
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.0453308
• LogD (pH = 7.4): 1.0425684
• Log P: 1.0454745
• Molar Refractivity: 72.0929 cm^3
• Polarizability: 27.428226 Å^3
• Polar Surface Area: 123.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: PI3K

Product Information

• Salt Data: Free Base