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

• ChemBase ID: 312897
• Molecular Formular: C23H21ClFN5O4S
• Molecular Mass: 517.9603432
• Monoisotopic Mass: 517.09868108
• SMILES: C(=O)(/C=C\C(=O)O)O.C(#N)c1c(ccc(c1)CN1CCC(CC1)Nc1c2c(ncn1)sc(c2)Cl)F
• Canonical SMILES: OC(=O)/C=C\C(=O)O.N#Cc1cc(ccc1F)CN1CCC(CC1)Nc1ncnc2c1cc(s2)Cl
• InChI: InChI=1S/C19H17ClFN5S.C4H4O4/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;5-3(6)1-2-4(7)8/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25);1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: RPYIKXHIQXRXEM-BTJKTKAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-but-2-enedioic acid; 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; maleic acid
• Synonyms: PRX-08066

Database IDs

• CAS Number: 866206-55-5

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: 6
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: 5-HT Receptor

Product Information

• Salt Data: Maleate