N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 5226
• Molecular Formular: C15H13N7
• Molecular Mass: 291.31062
• Monoisotopic Mass: 291.12324345
• SMILES: N(c1ccccc1c1[nH]c(C)nn1)c1c2cc[nH]c2ncn1
• Canonical SMILES: Cc1nnc([nH]1)c1ccccc1Nc1ncnc2c1cc[nH]2
• InChI: InChI=1S/C15H13N7/c1-9-19-15(22-21-9)10-4-2-3-5-12(10)20-14-11-6-7-16-13(11)17-8-18-14/h2-8H,1H3,(H,19,21,22)(H2,16,17,18,20)
• InChIKey: OKGCSZUKOGMZAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• Synonyms: N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Database IDs

• PubChem SID: 99444055; 160968655
• PubChem CID: 24798741

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.457178
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.71431494
• LogD (pH = 7.4): 1.5761349
• Log P: 1.6192561
• Molar Refractivity: 95.2744 cm^3
• Polarizability: 31.777988 Å^3
• Polar Surface Area: 95.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.4
• LOG S: -3.82
• Solubility (Water): 4.42e-02 g/l

DETAILS

DrugBank - DB07584

Drug information: experimental