3-ethyl-1-{3-[(4-methylphenyl)amino]pyrido[2,3-b]pyrazin-6-yl}urea

• ChemBase ID: 73124
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: c1c(nc2c(c1)ncc(n2)Nc1ccc(cc1)C)NC(=O)NCC
• Canonical SMILES: CCNC(=O)Nc1ccc2c(n1)nc(cn2)Nc1ccc(cc1)C
• InChI: InChI=1S/C17H18N6O/c1-3-18-17(24)23-14-9-8-13-16(21-14)22-15(10-19-13)20-12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3,(H3,18,20,21,22,23,24)
• InChIKey: RQBRFKKFZPOBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-{3-[(4-methylphenyl)amino]pyrido[2,3-b]pyrazin-6-yl}urea
• IUPAC Traditional name: 3-ethyl-1-{3-[(4-methylphenyl)amino]pyrido[2,3-b]pyrazin-6-yl}urea
• Synonyms: D-106669

Database IDs

• CAS Number: 938444-93-0
• PubChem SID: 162038044
• PubChem CID: 16048654

CALCULATED PROPERTIES

• Acid pKa: 11.70041
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.0327191
• LogD (pH = 7.4): 3.0332932
• Log P: 3.0333216
• Molar Refractivity: 94.2057 cm^3
• Polarizability: 34.83993 Å^3
• Polar Surface Area: 91.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Pharmacology Properties

• Target: PI3K

Product Information

• Salt Data: Free Base

DETAILS

Selleck Chemicals - S2675

Related research area: null

REFERENCES

• Maira SM et al. Future Med Chem. 2009 Apr;1(1):137-55.