2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile

• ChemBase ID: 5595
• Molecular Formular: C22H19N7
• Molecular Mass: 381.43316
• Monoisotopic Mass: 381.17019364
• SMILES: c1ccc2c(c1)c(Nc1cc(C3CC3)[nH]n1)nc(n2)Nc1ccc(cc1)CC#N
• Canonical SMILES: N#CCc1ccc(cc1)Nc1nc(Nc2n[nH]c(c2)C2CC2)c2c(n1)cccc2
• InChI: InChI=1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13,15H,7-8,11H2,(H3,24,25,26,27,28,29)
• InChIKey: NVMCVWOODOWOLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile
• Synonyms: [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile

Database IDs

• PubChem SID: 160969023; 99444437
• PubChem CID: 16040294

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.996727
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.7683187
• LogD (pH = 7.4): 4.7954593
• Log P: 4.795827
• Molar Refractivity: 112.6633 cm^3
• Polarizability: 42.547676 Å^3
• Polar Surface Area: 102.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.91
• LOG S: -4.26
• Solubility (Water): 2.11e-02 g/l

DETAILS

DrugBank - DB07966

Drug information: experimental