1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidine

• ChemBase ID: 177228
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1cnc2c(c1N1CCCC1)cc[nH]2
• Canonical SMILES: C1CCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C10H12N4/c1-2-6-14(5-1)10-8-3-4-11-9(8)12-7-13-10/h3-4,7H,1-2,5-6H2,(H,11,12,13)
• InChIKey: IWEVZVZLDUSNNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidine
• IUPAC Traditional name: 1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidine
• Synonyms: 4-Pyrrolidino-1H-pyrrolo[2,3-d]pyrimidine,4-Pyrrolidinopyrrolo[2,3-d]pyrimidine; 4-(1-Pyrrolidinyl)-7H-pyrrolo[2,3-d]pyrimidine; 6-Pyrrolidino-7-deazapurine

Database IDs

• CAS Number: 90870-68-1
• PubChem SID: 164233138
• PubChem CID: 4428602

CALCULATED PROPERTIES

• Acid pKa: 13.562943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1228081
• LogD (pH = 7.4): 1.4288813
• Log P: 1.6242584
• Molar Refractivity: 56.0445 cm^3
• Polarizability: 20.855032 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Melting Point: 263-265°C