N-{3-[(5-iodo-4-{[3-(thiophen-2-ylformamido)propyl]amino}pyrimidin-2-yl)amino]phenyl}pyrrolidine-1-carboxamide

• ChemBase ID: 312713
• Molecular Formular: C23H26IN7O2S
• Molecular Mass: 591.46771
• Monoisotopic Mass: 591.09134211
• SMILES: N1(CCCC1)C(=O)Nc1cc(ccc1)Nc1nc(c(cn1)I)NCCCNC(=O)c1cccs1
• Canonical SMILES: O=C(N1CCCC1)Nc1cccc(c1)Nc1ncc(c(n1)NCCCNC(=O)c1cccs1)I
• InChI: InChI=1S/C23H26IN7O2S/c24-18-15-27-22(30-20(18)25-9-5-10-26-21(32)19-8-4-13-34-19)28-16-6-3-7-17(14-16)29-23(33)31-11-1-2-12-31/h3-4,6-8,13-15H,1-2,5,9-12H2,(H,26,32)(H,29,33)(H2,25,27,28,30)
• InChIKey: VAVXGGRQQJZYBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-iodo-4-{[3-(thiophen-2-ylformamido)propyl]amino}pyrimidin-2-yl)amino]phenyl}pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-{3-[(5-iodo-4-{[3-(thiophen-2-ylformamido)propyl]amino}pyrimidin-2-yl)amino]phenyl}pyrrolidine-1-carboxamide
• Synonyms: BX-795

Database IDs

• CAS Number: 702675-74-9

CALCULATED PROPERTIES

• Acid pKa: 12.853226
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.6188562
• LogD (pH = 7.4): 3.7685008
• Log P: 3.7708201
• Molar Refractivity: 145.7178 cm^3
• Polarizability: 53.06465 Å^3
• Polar Surface Area: 111.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: PDK-1, IKK

Product Information

• Salt Data: Free Base