4-chloro-5-(4-iodophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

• ChemBase ID: 78069
• Molecular Formular: C12H8ClIN4
• Molecular Mass: 370.57619
• Monoisotopic Mass: 369.94822196
• SMILES: n1c2c(c(nc1N)Cl)c(c[nH]2)c1ccc(cc1)I
• Canonical SMILES: Ic1ccc(cc1)c1c[nH]c2c1c(Cl)nc(n2)N
• InChI: InChI=1S/C12H8ClIN4/c13-10-9-8(6-1-3-7(14)4-2-6)5-16-11(9)18-12(15)17-10/h1-5H,(H3,15,16,17,18)
• InChIKey: VWCZWHLJXUQJTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-(4-iodophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-5-(4-iodophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• Synonyms: 4-Chloro-5-(4-iodophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine; 2-Amino-4-chloro-5-(4-iodophenyl)-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• PubChem SID: 162104385
• PubChem CID: 51341940

CALCULATED PROPERTIES

• Acid pKa: 12.852583
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7525587
• LogD (pH = 7.4): 3.766035
• Log P: 3.7662113
• Molar Refractivity: 82.7726 cm^3
• Polarizability: 32.154167 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant