2-[({2-[(1-hydroxybutan-2-yl)amino]-9-(propan-2-yl)-9H-purin-6-yl}amino)methyl]phenol

• ChemBase ID: 153191
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc1ccccc1O
• Canonical SMILES: CCC(Nc1nc(NCc2ccccc2O)c2c(n1)n(cn2)C(C)C)CO
• InChI: InChI=1S/C19H26N6O2/c1-4-14(10-26)22-19-23-17(20-9-13-7-5-6-8-15(13)27)16-18(24-19)25(11-21-16)12(2)3/h5-8,11-12,14,26-27H,4,9-10H2,1-3H3,(H2,20,22,23,24)
• InChIKey: NDUVSANREQEDRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({2-[(1-hydroxybutan-2-yl)amino]-9-(propan-2-yl)-9H-purin-6-yl}amino)methyl]phenol
• IUPAC Traditional name: 2-[({2-[(1-hydroxybutan-2-yl)amino]-9-isopropylpurin-6-yl}amino)methyl]phenol
• Synonyms: 2-(1-Ethyl-2-hydroxyethylamino)-6-(2-hydroxybenzyl)amino-9-isopropylpurine; Olomoucine II

Database IDs

• CAS Number: 500735-47-7
• MDL Number: MFCD06411574
• PubChem SID: 162247330
• PubChem CID: 10067756

CALCULATED PROPERTIES

• Acid pKa: 9.230255
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 2.563007
• LogD (pH = 7.4): 2.5825446
• Log P: 2.5892177
• Molar Refractivity: 108.1252 cm^3
• Polarizability: 39.94336 Å^3
• Polar Surface Area: 108.12 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: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C19H26N6O2

DETAILS

Sigma Aldrich - O3264

Biochem/physiol Actions
Cdk1 inhibitor.