2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)ethan-1-ol

• ChemBase ID: 131593
• Molecular Formular: C16H19ClN6O
• Molecular Mass: 346.81466
• Monoisotopic Mass: 346.13088694
• SMILES: CC(C)n1cnc2c1nc(nc2Nc1cccc(c1)Cl)NCCO
• Canonical SMILES: OCCNc1nc(Nc2cccc(c2)Cl)c2c(n1)n(cn2)C(C)C
• InChI: InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
• InChIKey: XZEFMZCNXDQXOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({6-[(3-chlorophenyl)amino]-9-isopropylpurin-2-yl}amino)ethanol
• Synonyms: 2-(2-Hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurine; NG-52; Compound 52

Database IDs

• CAS Number: 212779-48-1
• MDL Number: MFCD02179196
• PubChem SID: 162225871; 24892506
• PubChem CID: 2856

CALCULATED PROPERTIES

• Acid pKa: 14.133185
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.7982755
• LogD (pH = 7.4): 2.8003778
• Log P: 2.8004048
• Molar Refractivity: 95.6861 cm^3
• Polarizability: 35.697746 Å^3
• Polar Surface Area: 87.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methylene chloride: soluble50 mg/mL, clear, colorless
• Apperance: white to off-white powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 68
• Safety Statements: 36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H341
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0%
• Shipped in: dry ice

DETAILS

Sigma Aldrich - C2604

Biochem/physiol Actions
2,6,9-substituted purine inhibitor of cyclin-dependent kinases.