3-(3-chlorophenoxymethyl)-1-(oxan-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 128903
• Molecular Formular: C17H18ClN5O2
• Molecular Mass: 359.81012
• Monoisotopic Mass: 359.11490252
• SMILES: c1c(Cl)cccc1OCc1c2c(N)ncnc2n(n1)C1CCOCC1
• Canonical SMILES: Clc1cccc(c1)OCc1nn(c2c1c(N)ncn2)C1CCOCC1
• InChI: InChI=1S/C17H18ClN5O2/c18-11-2-1-3-13(8-11)25-9-14-15-16(19)20-10-21-17(15)23(22-14)12-4-6-24-7-5-12/h1-3,8,10,12H,4-7,9H2,(H2,19,20,21)
• InChIKey: AUMDBEHGJRZSOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenoxymethyl)-1-(oxan-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 3-(3-chlorophenoxymethyl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: PF-4800567

Database IDs

• CAS Number: 1188296-52-7
• PubChem SID: 162223205
• PubChem CID: 53472153
• Wikipedia Title: PF-4800567

CALCULATED PROPERTIES

• Acid pKa: 19.766527
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0144299
• LogD (pH = 7.4): 1.8108304
• Log P: 1.8429716
• Molar Refractivity: 106.7538 cm^3
• Polarizability: 36.432877 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true