5,6-diamino-2-(chloromethyl)-8-(morpholin-4-yl)-1H,2H-furo[2,3-c]2,7-naphthyridine-9-carbonitrile

• ChemBase ID: 249930
• Molecular Formular: C16H17ClN6O2
• Molecular Mass: 360.79818
• Monoisotopic Mass: 360.11015149
• SMILES: c1(c(nc(c2c1c1c(nc2N)OC(C1)CCl)N)N1CCOCC1)C#N
• Canonical SMILES: ClCC1Oc2c(C1)c1c(C#N)c(nc(c1c(n2)N)N)N1CCOCC1
• InChI: InChI=1S/C16H17ClN6O2/c17-6-8-5-9-11-10(7-18)15(23-1-3-24-4-2-23)21-13(19)12(11)14(20)22-16(9)25-8/h8H,1-6H2,(H2,19,21)(H2,20,22)
• InChIKey: PTSXUVCAABVQDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-2-(chloromethyl)-8-(morpholin-4-yl)-1H,2H-furo[2,3-c]2,7-naphthyridine-9-carbonitrile
• IUPAC Traditional name: 5,6-diamino-2-(chloromethyl)-8-(morpholin-4-yl)-1H,2H-furo[2,3-c]2,7-naphthyridine-9-carbonitrile
• Synonyms: 5,6-diamino-2-(chloromethyl)-8-morpholin-4-yl-1,2-dihydrofuro[2,3-c]-2,7-naphthyridine-9-carbonitrile

Database IDs

• MDL Number: MFCD05267023
• PubChem SID: 164305840
• PubChem CID: 3502512

CALCULATED PROPERTIES

• Acid pKa: 19.529448
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.5986681
• LogD (pH = 7.4): 1.5994595
• Log P: 1.5994697
• Molar Refractivity: 96.8602 cm^3
• Polarizability: 35.89052 Å^3
• Polar Surface Area: 123.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%