2-{[(4-chlorophenyl)methyl]amino}-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

• ChemBase ID: 5972
• Molecular Formular: C19H14ClN7
• Molecular Mass: 375.81436
• Monoisotopic Mass: 375.09992116
• SMILES: n1cc(c2n1c(nc(n2)NCc1ccc(cc1)Cl)Nc1ccccc1)C#N
• Canonical SMILES: N#Cc1cnn2c1nc(NCc1ccc(cc1)Cl)nc2Nc1ccccc1
• InChI: InChI=1S/C19H14ClN7/c20-15-8-6-13(7-9-15)11-22-18-25-17-14(10-21)12-23-27(17)19(26-18)24-16-4-2-1-3-5-16/h1-9,12H,11H2,(H2,22,24,25,26)
• InChIKey: QCVULERVJOYHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-chlorophenyl)methyl]amino}-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
• IUPAC Traditional name: 2-{[(4-chlorophenyl)methyl]amino}-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
• Synonyms: 2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE

Database IDs

• PubChem SID: 99444825; 160969397
• PubChem CID: 24779676

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.260446
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.4267426
• LogD (pH = 7.4): 4.4268055
• Log P: 4.426807
• Molar Refractivity: 116.186 cm^3
• Polarizability: 38.513947 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.45
• LOG S: -4.38
• Solubility (Water): 1.56e-02 g/l

DETAILS

DrugBank - DB08354

Drug information: experimental