N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine-3-carboxamide

• ChemBase ID: 4531
• Molecular Formular: C24H24N6O
• Molecular Mass: 412.48696
• Monoisotopic Mass: 412.20115942
• SMILES: c1c(cnc2[nH]cc(c12)NC(=O)c1cnccc1)c1ccc(cc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)c1cnc2c(c1)c(c[nH]2)NC(=O)c1cccnc1
• InChI: InChI=1S/C24H24N6O/c1-29-9-11-30(12-10-29)20-6-4-17(5-7-20)19-13-21-22(16-27-23(21)26-15-19)28-24(31)18-3-2-8-25-14-18/h2-8,13-16H,9-12H2,1H3,(H,26,27)(H,28,31)
• InChIKey: YJWJKKXGAPWLGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine-3-carboxamide
• Synonyms: N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE

Database IDs

• PubChem SID: 99443347; 160967963
• PubChem CID: 6914568

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4427805
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3377271
• LogD (pH = 7.4): 2.0920043
• Log P: 2.6983986
• Molar Refractivity: 123.9317 cm^3
• Polarizability: 47.811115 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.97
• LOG S: -3.97
• Solubility (Water): 4.39e-02 g/l

DETAILS

DrugBank - DB06876

Drug information: experimental