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

• ChemBase ID: 4078
• Molecular Formular: C20H22ClN5O3
• Molecular Mass: 415.87338
• Monoisotopic Mass: 415.14111727
• SMILES: Clc1c(OC)c(OC)c(OC)cc1Cc1nc2c(N)ncnc2n1CCCC#C
• Canonical SMILES: C#CCCCn1c(Cc2cc(OC)c(c(c2Cl)OC)OC)nc2c1ncnc2N
• InChI: InChI=1S/C20H22ClN5O3/c1-5-6-7-8-26-14(25-16-19(22)23-11-24-20(16)26)10-12-9-13(27-2)17(28-3)18(29-4)15(12)21/h1,9,11H,6-8,10H2,2-4H3,(H2,22,23,24)
• InChIKey: WUJFGZAAFADPSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 46504485; 160967512
• PubChem CID: 448971

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.593912
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.5497732
• LogD (pH = 7.4): 2.7393446
• Log P: 2.7424116
• Molar Refractivity: 111.7892 cm^3
• Polarizability: 42.208054 Å^3
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.93
• LOG S: -4.24
• Solubility (Water): 2.41e-02 g/l

DETAILS

DrugBank - DB04505

Drug information: experimental