5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 78064
• Molecular Formular: C6H5IN4
• Molecular Mass: 260.03517
• Monoisotopic Mass: 259.95589418
• SMILES: [nH]1c2c(c(ncn2)N)c(c1)I
• Canonical SMILES: Ic1c[nH]c2c1c(N)ncn2
• InChI: InChI=1S/C6H5IN4/c7-3-1-9-6-4(3)5(8)10-2-11-6/h1-2H,(H3,8,9,10,11)
• InChIKey: KLKWCKQHBCUTCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• Synonyms: 5-Iodo-7H-pyrrolo[2,3-d]pyrimidin-4-amine; 4-Amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• PubChem SID: 162104380
• PubChem CID: 9856490

CALCULATED PROPERTIES

• Acid pKa: 12.280937
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.004430439
• LogD (pH = 7.4): 1.1198813
• Log P: 1.2104355
• Molar Refractivity: 52.1378 cm^3
• Polarizability: 19.488968 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant