1-{3-[1-(2-aminoethyl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase ID: 62022
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: n1c(c2c(n1CCN)nccn2)C1CN(C(=O)C)CC1
• Canonical SMILES: NCCn1nc(c2c1nccn2)C1CCN(C1)C(=O)C
• InChI: InChI=1S/C13H18N6O/c1-9(20)18-6-2-10(8-18)11-12-13(16-5-4-15-12)19(17-11)7-3-14/h4-5,10H,2-3,6-8,14H2,1H3
• InChIKey: XUQARIJCPHURQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[1-(2-aminoethyl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl}ethanone
• Synonyms: 1-{3-[1-(2-Amino-ethyl)-1H-pyrazolo[3,4-b]-pyrazin-3-yl]-pyrrolidin-1-yl}-ethanone

Database IDs

• MDL Number: MFCD19691458
• PubChem SID: 162027761
• PubChem CID: 66509771

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.5027423
• LogD (pH = 7.4): -3.6743743
• Log P: -1.5028034
• Molar Refractivity: 84.3397 cm^3
• Polarizability: 28.870337 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false