5-{[4-({6-chlorothieno[2,3-d]pyrimidin-4-yl}amino)piperidin-1-yl]methyl}-2-fluorobenzonitrile

• ChemBase ID: 129159
• Molecular Formular: C19H17ClFN5S
• Molecular Mass: 401.8881832
• Monoisotopic Mass: 401.08772247
• SMILES: s1c2ncnc(c2cc1Cl)NC1CCN(CC1)Cc1ccc(F)c(c1)C#N
• Canonical SMILES: N#Cc1cc(ccc1F)CN1CCC(CC1)Nc1ncnc2c1cc(s2)Cl
• InChI: InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25)
• InChIKey: IENZFHBNCRQMNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-({6-chlorothieno[2,3-d]pyrimidin-4-yl}amino)piperidin-1-yl]methyl}-2-fluorobenzonitrile
• IUPAC Traditional name: 5-{[4-({6-chlorothieno[2,3-d]pyrimidin-4-yl}amino)piperidin-1-yl]methyl}-2-fluorobenzonitrile
• Synonyms: PRX-08066

Database IDs

• PubChem SID: 162223456
• PubChem CID: 11502243
• Chemspider ID: 9677045
• Wikipedia Title: PRX-08066

CALCULATED PROPERTIES

• Acid pKa: 18.387896
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9566802
• LogD (pH = 7.4): 3.5653563
• Log P: 3.880576
• Molar Refractivity: 106.4887 cm^3
• Polarizability: 40.083935 Å^3
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true