N-(4-{[4-(dimethylamino)quinazolin-2-yl]amino}cyclohexyl)-3,4-difluorobenzamide

• ChemBase ID: 125972
• Molecular Formular: C23H25F2N5O
• Molecular Mass: 425.4743064
• Monoisotopic Mass: 425.20271689
• SMILES: Fc1ccc(cc1F)C(=O)NC1CCC(CC1)Nc1nc(N(C)C)c2c(n1)cccc2
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)NC1CCC(CC1)Nc1nc2ccccc2c(n1)N(C)C
• InChI: InChI=1S/C23H25F2N5O/c1-30(2)21-17-5-3-4-6-20(17)28-23(29-21)27-16-10-8-15(9-11-16)26-22(31)14-7-12-18(24)19(25)13-14/h3-7,12-13,15-16H,8-11H2,1-2H3,(H,26,31)(H,27,28,29)
• InChIKey: FAIMGWSOSCFGRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[4-(dimethylamino)quinazolin-2-yl]amino}cyclohexyl)-3,4-difluorobenzamide
• IUPAC Traditional name: N-(4-{[4-(dimethylamino)quinazolin-2-yl]amino}cyclohexyl)-3,4-difluorobenzamide
• Synonyms: ATC-0175

Database IDs

• PubChem SID: 162220315
• PubChem CID: 9934033
• Chemspider ID: 8109661
• Wikipedia Title: ATC-0175

CALCULATED PROPERTIES

• Acid pKa: 14.253603
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.477716
• LogD (pH = 7.4): 4.4794645
• Log P: 4.5432234
• Molar Refractivity: 118.5707 cm^3
• Polarizability: 44.06866 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true