4-(2-{[2-(1-benzothiophen-3-yl)-9-(propan-2-yl)-9H-purin-6-yl]amino}ethyl)phenol

• ChemBase ID: 312781
• Molecular Formular: C24H23N5OS
• Molecular Mass: 429.53732
• Monoisotopic Mass: 429.16233138
• SMILES: c1(ccc(cc1)CCNc1nc(nc2n(cnc12)C(C)C)c1c2c(sc1)cccc2)O
• Canonical SMILES: Oc1ccc(cc1)CCNc1nc(nc2c1ncn2C(C)C)c1csc2c1cccc2
• InChI: InChI=1S/C24H23N5OS/c1-15(2)29-14-26-21-23(25-12-11-16-7-9-17(30)10-8-16)27-22(28-24(21)29)19-13-31-20-6-4-3-5-18(19)20/h3-10,13-15,30H,11-12H2,1-2H3,(H,25,27,28)
• InChIKey: BGFHMYJZJZLMHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[2-(1-benzothiophen-3-yl)-9-(propan-2-yl)-9H-purin-6-yl]amino}ethyl)phenol
• IUPAC Traditional name: 4-(2-{[2-(1-benzothiophen-3-yl)-9-isopropylpurin-6-yl]amino}ethyl)phenol
• Synonyms: StemRegenin 1

Database IDs

• CAS Number: 1227633-49-9

CALCULATED PROPERTIES

• Acid pKa: 10.249707
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.8070507
• LogD (pH = 7.4): 5.806812
• Log P: 5.807428
• Molar Refractivity: 136.2565 cm^3
• Polarizability: 49.06933 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base