6-(cyclohexylmethoxy)-9H-purin-2-amine

• ChemBase ID: 2146
• Molecular Formular: C12H17N5O
• Molecular Mass: 247.29628
• Monoisotopic Mass: 247.14331019
• SMILES: n1c(nc2c(c1OCC1CCCCC1)nc[nH]2)N
• Canonical SMILES: Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
• InChIKey: MWGXGTJJAOZBNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclohexylmethoxy)-9H-purin-2-amine
• IUPAC Traditional name: 6-O-cyclohexylmethyl guanine; 6-(cyclohexylmethoxy)-9H-purin-2-amine
• Synonyms: O6-Cyclohexylmethylguanine; NU2058; 6-O-Cyclohexylmethyl Guanine

Database IDs

• CAS Number: 161058-83-9
• MDL Number: MFCD05664734
• PubChem SID: 46508467; 24724549; 160965600
• PubChem CID: 4564

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.976012
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1042259
• LogD (pH = 7.4): 2.0941765
• Log P: 2.1043854
• Molar Refractivity: 68.7535 cm^3
• Polarizability: 26.193848 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.15
• LOG S: -2.47
• Solubility (Water): 8.29e-01 g/l

PROPERTIES

Physical Property

• Solubility: DMSO: soluble22 mg/mL; H2O: soluble
• Apperance: white

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... CDK2(1017)

Product Information

• Purity: >98% (HPLC)
• Empirical Formula (Hill Notation): C12H17N5O

DETAILS

DrugBank - DB02407

Drug information: experimental

Sigma Aldrich - N4286

Biochem/physiol Actions
Selective cyclin-dependent kinase-2 (CDK2) inhibitor.