5-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methoxy)quinazoline-2,4-diamine

• ChemBase ID: 5283
• Molecular Formular: C21H24FN5O
• Molecular Mass: 381.4465632
• Monoisotopic Mass: 381.19648863
• SMILES: Fc1ccccc1CN1CCC(CC1)COc1c2c(N)nc(N)nc2ccc1
• Canonical SMILES: Nc1nc(N)c2c(n1)cccc2OCC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H24FN5O/c22-16-5-2-1-4-15(16)12-27-10-8-14(9-11-27)13-28-18-7-3-6-17-19(18)20(23)26-21(24)25-17/h1-7,14H,8-13H2,(H4,23,24,25,26)
• InChIKey: GYKIQIOWVKCVBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methoxy)quinazoline-2,4-diamine
• IUPAC Traditional name: 5-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methoxy)quinazoline-2,4-diamine
• Synonyms: 5-{[1-(2-fluorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine

Database IDs

• PubChem SID: 160968712; 99444113
• PubChem CID: 23729147

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.544292
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0440291
• LogD (pH = 7.4): 1.9648968
• Log P: 3.2373648
• Molar Refractivity: 110.0221 cm^3
• Polarizability: 41.92298 Å^3
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.23
• LOG S: -3.89
• Solubility (Water): 4.88e-02 g/l

DETAILS

DrugBank - DB07642

Drug information: experimental