5-chloro-N2-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N4-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine

• ChemBase ID: 312976
• Molecular Formular: C28H36ClN5O3S
• Molecular Mass: 558.13514
• Monoisotopic Mass: 557.22273872
• SMILES: c1cc(c(cc1)Nc1c(Cl)cnc(n1)Nc1c(cc(c(c1)C)C1CCNCC1)OC(C)C)S(=O)(=O)C(C)C
• Canonical SMILES: CC(Oc1cc(C2CCNCC2)c(cc1Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl)C)C
• InChI: InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
• InChIKey: VERWOWGGCGHDQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N2-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N4-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-chloro-N2-[2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl]-N4-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine
• Synonyms: Ceritinib (LDK378)

Database IDs

• CAS Number: 1032900-25-6

CALCULATED PROPERTIES

• Acid pKa: 11.522087
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 2.7239342
• LogD (pH = 7.4): 3.3752081
• Log P: 5.7931743
• Molar Refractivity: 153.8568 cm^3
• Polarizability: 59.45265 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: ALK

Product Information

• Salt Data: Free Base