2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-(3-chlorophenyl)-9-ethyl-9H-purine-2,6-diamine hydrochloride

• ChemBase ID: 155396
• Molecular Formular: C19H25Cl2N7
• Molecular Mass: 422.3547
• Monoisotopic Mass: 421.1548492
• SMILES: CCn1cnc2c1nc(nc2Nc1cccc(c1)Cl)N[C@@H]1CCCC[C@@H]1N.Cl
• Canonical SMILES: CCn1cnc2c1nc(N[C@@H]1CCCC[C@@H]1N)nc2Nc1cccc(c1)Cl.Cl
• InChI: InChI=1S/C19H24ClN7.ClH/c1-2-27-11-22-16-17(23-13-7-5-6-12(20)10-13)25-19(26-18(16)27)24-15-9-4-3-8-14(15)21;/h5-7,10-11,14-15H,2-4,8-9,21H2,1H3,(H2,23,24,25,26);1H/t14-,15+;/m0./s1
• InChIKey: GDCXPZPXAWTYJM-LDXVYITESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-(3-chlorophenyl)-9-ethyl-9H-purine-2,6-diamine hydrochloride
• IUPAC Traditional name: 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-(3-chlorophenyl)-9-ethylpurine-2,6-diamine hydrochloride
• Synonyms: CGP-74514A hydrochloride; N2-(cis-2-Aminocyclohexyl)-N6-(3-chlorophenyl)-9-ethyl-9H-purine-2,6-diamine hydrochloride

Database IDs

• MDL Number: MFCD02684403
• PubChem SID: 24278308; 162249534
• PubChem CID: 11957495

CALCULATED PROPERTIES

• Acid pKa: 14.106449
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.67583877
• LogD (pH = 7.4): 1.291097
• Log P: 3.691417
• Molar Refractivity: 109.0082 cm^3
• Polarizability: 41.380234 Å^3
• Polar Surface Area: 93.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble22 mg/mL; H2O: soluble11 mg/mL

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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

Pharmacology Properties

• Gene Information: human ... CDC2(983)

Product Information

• Empirical Formula (Hill Notation): C19H24ClN7 · HCl

DETAILS

Sigma Aldrich - C3353

Biochem/physiol Actions
CGP-74514A is a Cdk inhibitor selective for Cyclin-dependent kinase-1 (Cdk1).
Legal Information
Sold under agreement with Novartis Pharma.