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

• ChemBase ID: 154184
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: CC(C)n1cnc2c1nc(nc2NCc1ccccc1)NCCCO
• Canonical SMILES: OCCCNc1nc(NCc2ccccc2)c2c(n1)n(cn2)C(C)C
• InChI: InChI=1S/C18H24N6O/c1-13(2)24-12-21-15-16(20-11-14-7-4-3-5-8-14)22-18(23-17(15)24)19-9-6-10-25/h3-5,7-8,12-13,25H,6,9-11H2,1-2H3,(H2,19,20,22,23)
• InChIKey: OPQGFIAVPSXOBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}propan-1-ol
• IUPAC Traditional name: 3-{[6-(benzylamino)-9-isopropylpurin-2-yl]amino}propan-1-ol
• Synonyms: 2-(3-Hydroxypropylamino)-6-benzylamino-9-isopropylpurine; Bohemine

Database IDs

• CAS Number: 189232-42-6
• MDL Number: MFCD04974145
• PubChem SID: 162248323
• PubChem CID: 2422

CALCULATED PROPERTIES

• Acid pKa: 15.587985
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9838315
• LogD (pH = 7.4): 2.0132568
• Log P: 2.0136454
• Molar Refractivity: 102.0669 cm^3
• Polarizability: 37.492157 Å^3
• Polar Surface Area: 87.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: chloroform: soluble50 mg/mL
• Apperance: powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C18H24N6O

DETAILS

Sigma Aldrich - B0435

Biochem/physiol Actions
Cdk inhibitor; tool for studying cell cycle and anti-cancer activities.