2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}imino)cyclohexa-2,5-dien-1-yl]acetonitrile

• ChemBase ID: 5486
• Molecular Formular: C22H19N7
• Molecular Mass: 381.43316
• Monoisotopic Mass: 381.17019364
• SMILES: C1CC1c1cc(n[nH]1)Nc1nc(nc2c1cccc2)/N=C\1/C=CC(C=C1)CC#N
• Canonical SMILES: N#CCC1C=C/C(=N/c2nc(Nc3n[nH]c(c3)C3CC3)c3c(n2)cccc3)/C=C1
• 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,(H2,25,26,27,28,29)/b24-16-
• InChIKey: AWMNWCNUTIFHRJ-JLPGSUDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}imino)cyclohexa-2,5-dien-1-yl]acetonitrile
• IUPAC Traditional name: 2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}imino)cyclohexa-2,5-dien-1-yl]acetonitrile
• Synonyms: [4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITRILE

Database IDs

• PubChem SID: 160968914; 99444324
• PubChem CID: 46937100

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.414514
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.7969
• LogD (pH = 7.4): 4.801373
• Log P: 4.8018527
• Molar Refractivity: 116.8061 cm^3
• Polarizability: 42.3804 Å^3
• Polar Surface Area: 102.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.44
• LOG S: -4.3
• Solubility (Water): 1.93e-02 g/l

DETAILS

DrugBank - DB07853

Drug information: experimental