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

• ChemBase ID: 106115
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: CC(C)n1cnc2c1nc(NCCO)nc2NCc1ccccc1
• Canonical SMILES: OCCNc1nc(NCc2ccccc2)c2c(n1)n(cn2)C(C)C
• InChI: InChI=1S/C17H22N6O/c1-12(2)23-11-20-14-15(19-10-13-6-4-3-5-7-13)21-17(18-8-9-24)22-16(14)23/h3-7,11-12,24H,8-10H2,1-2H3,(H2,18,19,21,22)
• InChIKey: WHDJEAZLMYPLGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[6-(benzylamino)-9-isopropylpurin-2-yl]amino}ethanol
• Synonyms: N9-ISOPROPYL-OLOMOUCINE; 2-(2′-Hydroxyethylamino)-6-benzylamino-9-isopropylpurine; N9-Isopropylolomoucine

Database IDs

• CAS Number: 158982-15-1
• MDL Number: MFCD01310377
• PubChem SID: 162087188
• PubChem CID: 6610355

CALCULATED PROPERTIES

• Acid pKa: 14.842796
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9252717
• LogD (pH = 7.4): 1.9533159
• Log P: 1.9536856
• Molar Refractivity: 97.2015 cm^3
• Polarizability: 35.65103 Å^3
• Polar Surface Area: 87.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C
• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC); 98%

DETAILS

MP Biomedicals - 02199129

Purity:98%
Inhibitor of cdc2 Kinase.

Sigma Aldrich - I0763

Biochem/physiol Actions
Inhibitor of certain cyclin-dependent kinases; increased potency in some systems over olomoucine.