N-{4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl}-2,2-dimethylpropanamide

• ChemBase ID: 67200
• Molecular Formular: C11H12ClIN4O
• Molecular Mass: 378.59665
• Monoisotopic Mass: 377.9744367
• SMILES: C(=O)(C(C)(C)C)Nc1nc2c(c(n1)Cl)c(c[nH]2)I
• Canonical SMILES: O=C(C(C)(C)C)Nc1nc(Cl)c2c(n1)[nH]cc2I
• InChI: InChI=1S/C11H12ClIN4O/c1-11(2,3)9(18)17-10-15-7(12)6-5(13)4-14-8(6)16-10/h4H,1-3H3,(H2,14,15,16,17,18)
• InChIKey: KZDHRXDFCHHFEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl}-2,2-dimethylpropanamide
• IUPAC Traditional name: N-{4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl}-2,2-dimethylpropanamide
• Synonyms: N-(4-Chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropionamide

Database IDs

• CAS Number: 149765-16-2
• MDL Number: MFCD11109808
• PubChem SID: 162032936
• PubChem CID: 15484841

CALCULATED PROPERTIES

• Acid pKa: 11.485701
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9851522
• LogD (pH = 7.4): 3.9851243
• Log P: 3.9851587
• Molar Refractivity: 81.5014 cm^3
• Polarizability: 30.733168 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%