4-chloro-5-iodo-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

• ChemBase ID: 71230
• Molecular Formular: C15H15ClIN5O
• Molecular Mass: 443.66997
• Monoisotopic Mass: 443.00098581
• SMILES: c1(nc2c(c(n1)Cl)c(cn2Cc1c(c(c(cn1)C)OC)C)I)N
• Canonical SMILES: COc1c(C)cnc(c1C)Cn1cc(c2c1nc(N)nc2Cl)I
• InChI: InChI=1S/C15H15ClIN5O/c1-7-4-19-10(8(2)12(7)23-3)6-22-5-9(17)11-13(16)20-15(18)21-14(11)22/h4-5H,6H2,1-3H3,(H2,18,20,21)
• InChIKey: CEZDADICECYSPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-iodo-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-5-iodo-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
• Synonyms: 4-Chloro-5-iodo-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

Database IDs

• PubChem SID: 162103596
• PubChem CID: 44228964

CALCULATED PROPERTIES

• Acid pKa: 16.135798
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5111802
• LogD (pH = 7.4): 3.5728087
• Log P: 3.800106
• Molar Refractivity: 101.0122 cm^3
• Polarizability: 37.88321 Å^3
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false