1-(propan-2-yl)-3-(quinolin-6-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 5682
• Molecular Formular: C17H16N6
• Molecular Mass: 304.34914
• Monoisotopic Mass: 304.14364454
• SMILES: CC(C)n1nc(c2c1ncnc2N)c1cc2cccnc2cc1
• Canonical SMILES: CC(n1nc(c2c1ncnc2N)c1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C17H16N6/c1-10(2)23-17-14(16(18)20-9-21-17)15(22-23)12-5-6-13-11(8-12)4-3-7-19-13/h3-10H,1-2H3,(H2,18,20,21)
• InChIKey: GEZALMMCQYDFML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-3-(quinolin-6-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-isopropyl-3-(quinolin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Database IDs

• PubChem SID: 99444525; 160969109
• PubChem CID: 24905152

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.699364
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5028168
• LogD (pH = 7.4): 2.5320837
• Log P: 2.5935802
• Molar Refractivity: 100.7728 cm^3
• Polarizability: 36.414356 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.58
• LOG S: -3.69
• Solubility (Water): 6.16e-02 g/l

DETAILS

DrugBank - DB08054

Drug information: experimental