7-[2-(morpholin-4-yl)ethoxy]-4-[2-(pyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline

• ChemBase ID: 312717
• Molecular Formular: C26H27N5O2
• Molecular Mass: 441.52488
• Monoisotopic Mass: 441.21647513
• SMILES: c12c(cc(cc1)OCCN1CCOCC1)nccc2c1c(nn2c1CCC2)c1ncccc1
• Canonical SMILES: O1CCN(CC1)CCOc1ccc2c(c1)nccc2c1c2CCCn2nc1c1ccccn1
• InChI: InChI=1S/C26H27N5O2/c1-2-9-27-22(4-1)26-25(24-5-3-11-31(24)29-26)21-8-10-28-23-18-19(6-7-20(21)23)33-17-14-30-12-15-32-16-13-30/h1-2,4,6-10,18H,3,5,11-17H2
• InChIKey: IHLVSLOZUHKNMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(morpholin-4-yl)ethoxy]-4-[2-(pyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline
• IUPAC Traditional name: 7-[2-(morpholin-4-yl)ethoxy]-4-[2-(pyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline
• Synonyms: LY2109761

Database IDs

• CAS Number: 700874-71-1

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1125796
• LogD (pH = 7.4): 3.227224
• Log P: 3.298263
• Molar Refractivity: 137.7531 cm^3
• Polarizability: 52.703667 Å^3
• Polar Surface Area: 65.3 Å^2

PROPERTIES

Pharmacology Properties

• Target: Smad; TGF-beta

Product Information

• Salt Data: Free Base