8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-2-fluoro-9-(pent-4-yn-1-yl)-9H-purin-6-amine

• ChemBase ID: 2279
• Molecular Formular: C20H21ClFN5O3
• Molecular Mass: 433.8638432
• Monoisotopic Mass: 433.13169546
• SMILES: Clc1c(OC)c(OC)c(OC)cc1Cc1nc2c(N)nc(nc2n1CCCC#C)F
• Canonical SMILES: C#CCCCn1c(Cc2cc(OC)c(c(c2Cl)OC)OC)nc2c1nc(F)nc2N
• InChI: InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)
• InChIKey: KCIOVTSUEXGUFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-2-fluoro-9-(pent-4-yn-1-yl)-9H-purin-6-amine
• IUPAC Traditional name: C20H21ClFN5O3
• Synonyms: 8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-2-Fluoro-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine

Database IDs

• PubChem SID: 46505988; 160965732
• PubChem CID: 448972

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.674181
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.2532063
• LogD (pH = 7.4): 3.3617795
• Log P: 3.3633728
• Molar Refractivity: 112.6528 cm^3
• Polarizability: 41.940125 Å^3
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.86
• LOG S: -4.34
• Solubility (Water): 2.00e-02 g/l

DETAILS

DrugBank - DB02550

Drug information: experimental