2-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol hydrate

• ChemBase ID: 154452
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: CC(C)n1c2c(c(n1)c1cc3cc(ccc3[nH]1)O)c(ncn2)N.O
• Canonical SMILES: Oc1ccc2c(c1)cc([nH]2)c1nn(c2c1c(N)ncn2)C(C)C.O
• InChI: InChI=1S/C16H16N6O.H2O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12;/h3-8,20,23H,1-2H3,(H2,17,18,19);1H2
• InChIKey: FMDOLJSFPXFBIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol hydrate
• IUPAC Traditional name: 2-{4-amino-1-isopropylpyrazolo[3,4-d]pyrimidin-3-yl}-1H-indol-5-ol hydrate
• Synonyms: 2-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol; PP242 hydrate

Database IDs

• MDL Number: MFCD12828866
• PubChem SID: 162248591
• PubChem CID: 71311867

CALCULATED PROPERTIES

• Acid pKa: 9.565555
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1146603
• LogD (pH = 7.4): 2.091846
• Log P: 2.1511235
• Molar Refractivity: 99.7964 cm^3
• Polarizability: 35.554512 Å^3
• Polar Surface Area: 105.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL
• Apperance: off-white powder

Safety Information

• German water hazard class: 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C16H16N6O · xH2O

DETAILS

Sigma Aldrich - P0037

Biochem/physiol Actions
PP242 is a potent and selective mTOR inhibitor. PP242 is a first selective inhibitor that targets ATP domain of mTOR.