5,6-diphenyl-N-[2-(piperazin-1-yl)ethyl]furo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 4948
• Molecular Formular: C24H25N5O
• Molecular Mass: 399.4882
• Monoisotopic Mass: 399.20591045
• SMILES: c1nc2c(c(n1)NCCN1CCNCC1)c(c(o2)c1ccccc1)c1ccccc1
• Canonical SMILES: N1CCN(CC1)CCNc1ncnc2c1c(c1ccccc1)c(o2)c1ccccc1
• InChI: InChI=1S/C24H25N5O/c1-3-7-18(8-4-1)20-21-23(26-13-16-29-14-11-25-12-15-29)27-17-28-24(21)30-22(20)19-9-5-2-6-10-19/h1-10,17,25H,11-16H2,(H,26,27,28)
• InChIKey: PTILEOLOGGMFCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diphenyl-N-[2-(piperazin-1-yl)ethyl]furo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5,6-diphenyl-N-[2-(piperazin-1-yl)ethyl]furo[2,3-d]pyrimidin-4-amine
• Synonyms: 5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE

Database IDs

• PubChem SID: 160968380; 99443768
• PubChem CID: 17756743

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.789248
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.17049591
• LogD (pH = 7.4): 1.5004274
• Log P: 3.3407245
• Molar Refractivity: 120.9477 cm^3
• Polarizability: 48.806507 Å^3
• Polar Surface Area: 66.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.28
• LOG S: -3.8
• Solubility (Water): 6.36e-02 g/l

DETAILS

DrugBank - DB07297

Drug information: experimental