4-(1-benzothiophen-2-yl)-N-{4-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]phenyl}pyrimidin-2-amine

• ChemBase ID: 312810
• Molecular Formular: C28H29N5OS
• Molecular Mass: 483.62776
• Monoisotopic Mass: 483.20928157
• SMILES: c1(ccc(cc1)Nc1nc(ccn1)c1sc2c(c1)cccc2)C(=O)N1CCC(CC1)N1CCCC1
• Canonical SMILES: O=C(c1ccc(cc1)Nc1nccc(n1)c1cc2c(s1)cccc2)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31)
• InChIKey: BWZJBXAPRCVCKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzothiophen-2-yl)-N-{4-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]phenyl}pyrimidin-2-amine
• IUPAC Traditional name: 4-(1-benzothiophen-2-yl)-N-{4-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]phenyl}pyrimidin-2-amine
• Synonyms: IKK-16

Database IDs

• CAS Number: 873225-46-8

CALCULATED PROPERTIES

• Acid pKa: 12.406043
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.373356
• LogD (pH = 7.4): 2.4746382
• Log P: 4.8048496
• Molar Refractivity: 140.9068 cm^3
• Polarizability: 55.91297 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: IKK

Product Information

• Salt Data: Free Base