N-cyclopropyl-4-methyl-3-(2-{[2-(morpholin-4-yl)ethyl]amino}quinazolin-6-yl)benzamide

• ChemBase ID: 5969
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: C(CN1CCOCC1)Nc1ncc2cc(ccc2n1)c1cc(ccc1C)C(=O)NC1CC1
• Canonical SMILES: Cc1ccc(cc1c1ccc2c(c1)cnc(n2)NCCN1CCOCC1)C(=O)NC1CC1
• InChI: InChI=1S/C25H29N5O2/c1-17-2-3-19(24(31)28-21-5-6-21)15-22(17)18-4-7-23-20(14-18)16-27-25(29-23)26-8-9-30-10-12-32-13-11-30/h2-4,7,14-16,21H,5-6,8-13H2,1H3,(H,28,31)(H,26,27,29)
• InChIKey: MNEXDVSJIUQQRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-methyl-3-(2-{[2-(morpholin-4-yl)ethyl]amino}quinazolin-6-yl)benzamide
• IUPAC Traditional name: N-cyclopropyl-4-methyl-3-(2-{[2-(morpholin-4-yl)ethyl]amino}quinazolin-6-yl)benzamide
• Synonyms: N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide

Database IDs

• PubChem SID: 99444822; 160969394
• PubChem CID: 24963046

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.09911
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1183844
• LogD (pH = 7.4): 3.0350966
• Log P: 3.0772984
• Molar Refractivity: 127.3976 cm^3
• Polarizability: 50.090893 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.02
• LOG S: -4.47
• Solubility (Water): 1.46e-02 g/l

DETAILS

DrugBank - DB08351

Drug information: experimental