4-{6-[4-(piperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl}quinoline hydrochloride

• ChemBase ID: 313185
• Molecular Formular: C25H23ClN6
• Molecular Mass: 442.94332
• Monoisotopic Mass: 442.16727245
• SMILES: c1(ccc(cc1)c1cnc2n(c1)ncc2c1ccnc2c1cccc2)N1CCNCC1.Cl
• Canonical SMILES: N1CCN(CC1)c1ccc(cc1)c1cnc2n(c1)ncc2c1ccnc2c1cccc2.Cl
• InChI: InChI=1S/C25H22N6.ClH/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30;/h1-10,15-17,26H,11-14H2;1H
• InChIKey: PCCDKTWDGDFRME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-[4-(piperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl}quinoline hydrochloride
• IUPAC Traditional name: 4-{6-[4-(piperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl}quinoline hydrochloride
• Synonyms: LDN193189 HCl

Database IDs

• CAS Number: 1062368-62-0

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6720312
• LogD (pH = 7.4): 2.1977062
• Log P: 3.6771934
• Molar Refractivity: 133.1513 cm^3
• Polarizability: 50.401436 Å^3
• Polar Surface Area: 58.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Smad; TGF-beta

Product Information

• Salt Data: HCl