5-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine

• ChemBase ID: 312703
• Molecular Formular: C15H15N7O
• Molecular Mass: 309.3259
• Monoisotopic Mass: 309.13380814
• SMILES: n1cnc2c(c1N)c(nn2C(C)C)c1cc2c(cc1)oc(n2)N
• Canonical SMILES: Nc1oc2c(n1)cc(cc2)c1nn(c2c1c(N)ncn2)C(C)C
• InChI: InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)
• InChIKey: GYLDXIAOMVERTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
• IUPAC Traditional name: 5-{4-amino-1-isopropylpyrazolo[3,4-d]pyrimidin-3-yl}-1,3-benzoxazol-2-amine
• Synonyms: INK 128 (MLN0128)

Database IDs

• CAS Number: 1224844-38-5

CALCULATED PROPERTIES

• Acid pKa: 13.857023
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5726104
• LogD (pH = 7.4): 1.5770926
• Log P: 1.6378694
• Molar Refractivity: 97.6903 cm^3
• Polarizability: 34.360336 Å^3
• Polar Surface Area: 121.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: mTOR

Product Information

• Salt Data: Free Base