7-(pyridin-2-yl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

• ChemBase ID: 4899
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: COc1cc(cc(c1OC)OC)Nc1nc2c(cn1)ccn2c1ccccn1
• Canonical SMILES: COc1cc(Nc2ncc3c(n2)n(cc3)c2ccccn2)cc(c1OC)OC
• InChI: InChI=1S/C20H19N5O3/c1-26-15-10-14(11-16(27-2)18(15)28-3)23-20-22-12-13-7-9-25(19(13)24-20)17-6-4-5-8-21-17/h4-12H,1-3H3,(H,22,23,24)
• InChIKey: YENZSPIOXMNEFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(pyridin-2-yl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• IUPAC Traditional name: 7-(pyridin-2-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
• Synonyms: 7-PYRIDIN-2-YL-N-(3,4,5-TRIMETHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-2-AMINE

Database IDs

• PubChem SID: 160968331; 99443719
• PubChem CID: 11957393

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.242348
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.8050377
• LogD (pH = 7.4): 2.4873106
• Log P: 2.5136
• Molar Refractivity: 114.7334 cm^3
• Polarizability: 40.07531 Å^3
• Polar Surface Area: 83.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.19
• LOG S: -3.89
• Solubility (Water): 4.88e-02 g/l

DETAILS

DrugBank - DB07248

Drug information: experimental