2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-[2-(morpholin-4-yl)ethyl]-9H-purin-6-amine

• ChemBase ID: 5567
• Molecular Formular: C22H28F2N6O2
• Molecular Mass: 446.4935264
• Monoisotopic Mass: 446.22418061
• SMILES: n1c(nc(c2c1n(cn2)Cc1c(cccc1F)F)NCCN1CCOCC1)OCCCC
• Canonical SMILES: CCCCOc1nc(NCCN2CCOCC2)c2c(n1)n(cn2)Cc1c(F)cccc1F
• InChI: InChI=1S/C22H28F2N6O2/c1-2-3-11-32-22-27-20(25-7-8-29-9-12-31-13-10-29)19-21(28-22)30(15-26-19)14-16-17(23)5-4-6-18(16)24/h4-6,15H,2-3,7-14H2,1H3,(H,25,27,28)
• InChIKey: UGZWPZWADDDTRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-[2-(morpholin-4-yl)ethyl]-9H-purin-6-amine
• IUPAC Traditional name: 2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-[2-(morpholin-4-yl)ethyl]purin-6-amine
• Synonyms: 2-butoxy-9-(2,6-difluorobenzyl)-N-(2-morpholin-4-ylethyl)-9H-purin-6-amine

Database IDs

• PubChem SID: 160968995; 99444408
• PubChem CID: 16744441

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.531597
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.5764658
• LogD (pH = 7.4): 3.6059282
• Log P: 3.6494021
• Molar Refractivity: 119.4112 cm^3
• Polarizability: 44.673187 Å^3
• Polar Surface Area: 77.33 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.67
• LOG S: -3.86
• Solubility (Water): 6.16e-02 g/l

DETAILS

DrugBank - DB07937

Drug information: experimental