5,6-diamino-2-(chloromethyl)-8-(piperidin-1-yl)-1H,2H-furo[2,3-c]2,7-naphthyridine-9-carbonitrile

• ChemBase ID: 249929
• Molecular Formular: C17H19ClN6O
• Molecular Mass: 358.82536
• Monoisotopic Mass: 358.13088694
• SMILES: c1(c(nc(c2c1c1c(nc2N)OC(C1)CCl)N)N1CCCCC1)C#N
• Canonical SMILES: ClCC1Oc2c(C1)c1c(C#N)c(nc(c1c(n2)N)N)N1CCCCC1
• InChI: InChI=1S/C17H19ClN6O/c18-7-9-6-10-12-11(8-19)16(24-4-2-1-3-5-24)22-14(20)13(12)15(21)23-17(10)25-9/h9H,1-7H2,(H2,20,22)(H2,21,23)
• InChIKey: XBQTYQLALGALGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-2-(chloromethyl)-8-(piperidin-1-yl)-1H,2H-furo[2,3-c]2,7-naphthyridine-9-carbonitrile
• IUPAC Traditional name: 5,6-diamino-2-(chloromethyl)-8-(piperidin-1-yl)-1H,2H-furo[2,3-c]2,7-naphthyridine-9-carbonitrile
• Synonyms: 5,6-diamino-2-(chloromethyl)-8-piperidin-1-yl-1,2-dihydrofuro[2,3-c]-2,7-naphthyridine-9-carbonitrile

Database IDs

• MDL Number: MFCD05266689
• PubChem SID: 164305839
• PubChem CID: 4457184

CALCULATED PROPERTIES

• Acid pKa: 19.536798
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.667513
• LogD (pH = 7.4): 2.668326
• Log P: 2.6683362
• Molar Refractivity: 99.9277 cm^3
• Polarizability: 37.003666 Å^3
• Polar Surface Area: 114.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%