N-(3-{[8-cyano-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}phenyl)acetamide

• ChemBase ID: 5980
• Molecular Formular: C20H16N8O
• Molecular Mass: 384.39404
• Monoisotopic Mass: 384.14470717
• SMILES: n1cc(c2n1c(nc(n2)Nc1cc(ccc1)NC(=O)C)Nc1ccccc1)C#N
• Canonical SMILES: N#Cc1cnn2c1nc(Nc1cccc(c1)NC(=O)C)nc2Nc1ccccc1
• InChI: InChI=1S/C20H16N8O/c1-13(29)23-16-8-5-9-17(10-16)24-19-26-18-14(11-21)12-22-28(18)20(27-19)25-15-6-3-2-4-7-15/h2-10,12H,1H3,(H,23,29)(H2,24,25,26,27)
• InChIKey: QVKXQLGRDOMAGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[8-cyano-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}phenyl)acetamide
• IUPAC Traditional name: N-(3-{[8-cyano-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}phenyl)acetamide
• Synonyms: N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZIN-2-YLAMINO)PHENYL)ACETAMIDE

Database IDs

• PubChem SID: 99444833; 160969405
• PubChem CID: 23656870

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4498625
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 3.303141
• LogD (pH = 7.4): 3.3031092
• Log P: 3.303147
• Molar Refractivity: 119.924 cm^3
• Polarizability: 39.69224 Å^3
• Polar Surface Area: 120.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.71
• LOG S: -4.04
• Solubility (Water): 3.50e-02 g/l

DETAILS

DrugBank - DB08362

Drug information: experimental