4-{2-[(4-{[3-(4-chlorophenyl)propyl]sulfanyl}-6-(piperazin-1-yl)-1,3,5-triazin-2-yl)amino]ethyl}phenol

• ChemBase ID: 3649
• Molecular Formular: C24H29ClN6OS
• Molecular Mass: 485.04466
• Monoisotopic Mass: 484.18120826
• SMILES: Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(n2)N2CCNCC2)cc1
• Canonical SMILES: Oc1ccc(cc1)CCNc1nc(SCCCc2ccc(cc2)Cl)nc(n1)N1CCNCC1
• InChI: InChI=1S/C24H29ClN6OS/c25-20-7-3-18(4-8-20)2-1-17-33-24-29-22(27-12-11-19-5-9-21(32)10-6-19)28-23(30-24)31-15-13-26-14-16-31/h3-10,26,32H,1-2,11-17H2,(H,27,28,29,30)
• InChIKey: AIBKIFHSQQYXLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(4-{[3-(4-chlorophenyl)propyl]sulfanyl}-6-(piperazin-1-yl)-1,3,5-triazin-2-yl)amino]ethyl}phenol
• IUPAC Traditional name: C24H29ClN6OS
• Synonyms: 4-(2-{[4-{[3-(4-Chlorophenyl)Propyl]Sulfanyl}-6-(1-Piperazinyl)-1,3,5-Triazin-2-Yl]Amino}Ethyl)Phenol

Database IDs

• PubChem SID: 46505687; 160967087
• PubChem CID: 9957008

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.260717
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 3.1425946
• LogD (pH = 7.4): 4.943001
• Log P: 6.043618
• Molar Refractivity: 140.6674 cm^3
• Polarizability: 51.87615 Å^3
• Polar Surface Area: 86.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.83
• LOG S: -5.01
• Solubility (Water): 4.71e-03 g/l

DETAILS

DrugBank - DB04020

Drug information: experimental