4-(furan-2-yl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexaazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

• ChemBase ID: 129413
• Molecular Formular: C18H15N7O
• Molecular Mass: 345.358
• Monoisotopic Mass: 345.13380814
• SMILES: n1n2c(nc3c(c2nc1c1occc1)cnn3CCc1ccccc1)N
• Canonical SMILES: Nc1nc2n(CCc3ccccc3)ncc2c2n1nc(n2)c1ccco1
• InChI: InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22)
• InChIKey: UTLPKQYUXOEJIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-yl)-10-(2-phenylethyl)-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-phenylethyl)-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^2,^6]dodeca-1(9),2,4,7,11-pentaen-7-amine
• Synonyms: SCH-58261; 7-(2-phenylethyl)-5-amino-2-(2-furyl)-pyrazolo-[4,3-e]-1,2,4-triazolo[1,5-c]pyrimidine; SCH 58261

Database IDs

• CAS Number: 160098-96-4
• MDL Number: MFCD00933778
• PubChem SID: 162223707
• PubChem CID: 176408
• CHEMBL: 17127
• Chemspider ID: 153647
• IUPHAR ligand ID: 403
• Wikipedia Title: SCH-58261

CALCULATED PROPERTIES

• Acid pKa: 19.84705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2120578
• LogD (pH = 7.4): 3.2120721
• Log P: 3.2120721
• Molar Refractivity: 129.4747 cm^3
• Polarizability: 36.584145 Å^3
• Polar Surface Area: 100.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble >10 mg/mL; H2O: insoluble
• Apperance: off-white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Legal Status: Uncontrolled

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C18H15N7O

DETAILS

Sigma Aldrich - S4568

Biochem/physiol Actions
A2A adenosine receptor antagonist.