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

• ChemBase ID: 67201
• Molecular Formular: C11H13ClN4O
• Molecular Mass: 252.70012
• Monoisotopic Mass: 252.07778874
• SMILES: C(=O)(C(C)(C)C)Nc1nc2c(c(n1)Cl)cc[nH]2
• Canonical SMILES: O=C(C(C)(C)C)Nc1nc(Cl)c2c(n1)[nH]cc2
• InChI: InChI=1S/C11H13ClN4O/c1-11(2,3)9(17)16-10-14-7(12)6-4-5-13-8(6)15-10/h4-5H,1-3H3,(H2,13,14,15,16,17)
• InChIKey: HNBVXLCVUIJCSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 149765-15-1
• MDL Number: MFCD11109809
• PubChem SID: 162032937
• PubChem CID: 11425285

CALCULATED PROPERTIES

• Acid pKa: 11.8954525
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0561843
• LogD (pH = 7.4): 3.0562005
• Log P: 3.056214
• Molar Refractivity: 68.1389 cm^3
• Polarizability: 25.46948 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+%