3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]pyridin-1-ium-1-olate

• ChemBase ID: 312704
• Molecular Formular: C21H28N6O2
• Molecular Mass: 396.48602
• Monoisotopic Mass: 396.22737417
• SMILES: C1C[C@H](N(CC1)c1cc(n2c(n1)c(cn2)CC)NCc1ccc[n+](c1)[O-])CCO
• Canonical SMILES: OCC[C@@H]1CCCCN1c1cc(NCc2ccc[n+](c2)[O-])n2c(n1)c(CC)cn2
• InChI: InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1
• InChIKey: PIMQWRZWLQKKBJ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]pyridin-1-ium-1-olate
• Synonyms: Dinaciclib (SCH727965)

Database IDs

• CAS Number: 779353-01-4

CALCULATED PROPERTIES

• Acid pKa: 15.923359
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.402016
• LogD (pH = 7.4): 1.402166
• Log P: 1.4021679
• Molar Refractivity: 126.3429 cm^3
• Polarizability: 42.050503 Å^3
• Polar Surface Area: 92.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: CDK

Product Information

• Salt Data: Free Base