6-[(4-bromothiophen-2-yl)methoxy]-7H-purin-2-amine

• ChemBase ID: 313042
• Molecular Formular: C10H8BrN5OS
• Molecular Mass: 326.17242
• Monoisotopic Mass: 324.9632929
• SMILES: n1c2c(c(nc1N)OCc1cc(cs1)Br)[nH]cn2
• Canonical SMILES: Brc1csc(c1)COc1nc(N)nc2c1[nH]cn2
• InChI: InChI=1S/C10H8BrN5OS/c11-5-1-6(18-3-5)2-17-9-7-8(14-4-13-7)15-10(12)16-9/h1,3-4H,2H2,(H3,12,13,14,15,16)
• InChIKey: JUJPKFNFCWJBCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-bromothiophen-2-yl)methoxy]-7H-purin-2-amine
• IUPAC Traditional name: lomeguatrib
• Synonyms: PaTrin-2; Lomeguatrib

Database IDs

• CAS Number: 192441-08-0

CALCULATED PROPERTIES

• Acid pKa: 10.193898
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3536873
• LogD (pH = 7.4): 2.3531246
• Log P: 2.3537517
• Molar Refractivity: 73.754 cm^3
• Polarizability: 27.096735 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: DNA Methyltransferase

Product Information

• Salt Data: Free Base