N-{3-[(5-bromo-4-{[2-(1H-imidazol-5-yl)ethyl]amino}pyrimidin-2-yl)amino]phenyl}pyrrolidine-1-carboxamide

• ChemBase ID: 312714
• Molecular Formular: C20H23BrN8O
• Molecular Mass: 471.35362
• Monoisotopic Mass: 470.1178194
• SMILES: N1(CCCC1)C(=O)Nc1cc(ccc1)Nc1nc(c(cn1)Br)NCCc1cnc[nH]1
• Canonical SMILES: O=C(N1CCCC1)Nc1cccc(c1)Nc1ncc(c(n1)NCCc1cnc[nH]1)Br
• InChI: InChI=1S/C20H23BrN8O/c21-17-12-24-19(28-18(17)23-7-6-16-11-22-13-25-16)26-14-4-3-5-15(10-14)27-20(30)29-8-1-2-9-29/h3-5,10-13H,1-2,6-9H2,(H,22,25)(H,27,30)(H2,23,24,26,28)
• InChIKey: DMMILYKXNCVKOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-bromo-4-{[2-(1H-imidazol-5-yl)ethyl]amino}pyrimidin-2-yl)amino]phenyl}pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-{3-[(5-bromo-4-{[2-(3H-imidazol-4-yl)ethyl]amino}pyrimidin-2-yl)amino]phenyl}pyrrolidine-1-carboxamide
• Synonyms: n-(3-((5-bromo-4-((2-(1h-imidazol-5-yl)ethyl)amino)-2-pyrimidinyl)amino)phenyl)-1-pyrrolidinecarboxamide; BX-912

Database IDs

• CAS Number: 702674-56-4

CALCULATED PROPERTIES

• Acid pKa: 12.778409
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.6407286
• LogD (pH = 7.4): 2.1737158
• Log P: 2.347714
• Molar Refractivity: 122.469 cm^3
• Polarizability: 44.07651 Å^3
• Polar Surface Area: 110.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: PDK-1

Product Information

• Purity: 98%
• Salt Data: Free Base