N-benzyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 161389
• Molecular Formular: C13H12N4
• Molecular Mass: 224.26118
• Monoisotopic Mass: 224.1061964
• SMILES: n1cnc2c(c1NCc1ccccc1)cc[nH]2
• Canonical SMILES: c1ccc(cc1)CNc1ncnc2c1cc[nH]2
• InChI: InChI=1S/C13H12N4/c1-2-4-10(5-3-1)8-15-13-11-6-7-14-12(11)16-9-17-13/h1-7,9H,8H2,(H2,14,15,16,17)
• InChIKey: XQTDTJWTCBSTMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-benzyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• Synonyms: 4-Benzylamino-1H-pyrrolo[2,3-d]pyrimidine, 4-Benzylaminopyrrolo[2,3-d]pyrimidine; N-(Phenylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine; 6-Benzylamino-7-deazapurine

Database IDs

• CAS Number: 60972-04-5
• PubChem SID: 162255524
• PubChem CID: 4572325

CALCULATED PROPERTIES

• Acid pKa: 13.589458
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7477498
• LogD (pH = 7.4): 2.0768325
• Log P: 2.3076682
• Molar Refractivity: 68.8813 cm^3
• Polarizability: 25.667385 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate; Methanol
• Apperance: Tan Solid
• Melting Point: 202-206°C

Safety Information

• Storage Condition: Refrigerator

REFERENCES

• Tedder, M., et al.: Bioorg. Med. Chem. Lett., 14, 3165 (2004)