4-(furan-2-yl)-10-[2-(4-{4-[2-(2H3)methoxyethoxy]phenyl}piperazin-1-yl)ethyl]-3,5,6,8,10,11-hexaazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

• ChemBase ID: 176913
• Molecular Formular: C25H29N9O3
• Molecular Mass: 503.55626
• Monoisotopic Mass: 503.23933583
• SMILES: c12n(c(nc3c1cnn3CCN1CCN(CC1)c1ccc(cc1)OCCOC)N)nc(n2)c1occc1
• Canonical SMILES: COCCOc1ccc(cc1)N1CCN(CC1)CCn1ncc2c1nc(N)n1c2nc(n1)c1ccco1
• InChI: InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
• InChIKey: DTYWJKSSUANMHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-yl)-10-[2-(4-{4-[2-(^2H₃)methoxyethoxy]phenyl}piperazin-1-yl)ethyl]-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^2,^6]dodeca-1(9),2,4,7,11-pentaen-7-amine
• IUPAC Traditional name: 4-(furan-2-yl)-10-[2-(4-{4-[2-(^2H₃)methoxyethoxy]phenyl}piperazin-1-yl)ethyl]-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^2,^6]dodeca-1(9),2,4,7,11-pentaen-7-amine
• Synonyms: 2-(2-Furanyl)-7-[2-[4-[4-[2-(methoxy-d3)ethoxy]phenyl]-1-piperazinyl]ethyl]-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine,; Preladenant-d3

Database IDs

• PubChem SID: 164232823
• PubChem CID: 71751765

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 0.29470438
• LogD (pH = 7.4): 2.062035
• Log P: 2.7212553
• Molar Refractivity: 172.1815 cm^3
• Polarizability: 52.877335 Å^3
• Polar Surface Area: 125.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - P712602

A deuterium labelled derivative of Preladenant (P712600).