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

• ChemBase ID: 313201
• Molecular Formular: C25H22N6
• Molecular Mass: 406.48238
• Monoisotopic Mass: 406.19059473
• SMILES: c1(cnc2n(c1)ncc2c1cccc2c1cccn2)c1ccc(cc1)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1ccc(cc1)c1cnc2n(c1)ncc2c1cccc2c1cccn2
• InChI: InChI=1S/C25H22N6/c1-3-21(22-4-2-10-27-24(22)5-1)23-16-29-31-17-19(15-28-25(23)31)18-6-8-20(9-7-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2
• InChIKey: BBDGBGOVJPEFBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{6-[4-(piperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl}quinoline
• IUPAC Traditional name: 5-{6-[4-(piperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl}quinoline
• Synonyms: BMP Inhibitor III; LDN-212854

Database IDs

• CAS Number: 1432597-26-6

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.65165573
• LogD (pH = 7.4): 2.1974413
• Log P: 3.6771934
• Molar Refractivity: 133.1513 cm^3
• Polarizability: 50.398945 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: Free Base