4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide

• ChemBase ID: 5633
• Molecular Formular: C20H23ClN6O
• Molecular Mass: 398.88922
• Monoisotopic Mass: 398.16218707
• SMILES: CCNC(=O)N1CCC(CC1)Nc1nc(c(cn1)Cl)c1c2ccccc2[nH]c1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)Nc1ncc(c(n1)c1c[nH]c2c1cccc2)Cl
• InChI: InChI=1S/C20H23ClN6O/c1-2-22-20(28)27-9-7-13(8-10-27)25-19-24-12-16(21)18(26-19)15-11-23-17-6-4-3-5-14(15)17/h3-6,11-13,23H,2,7-10H2,1H3,(H,22,28)(H,24,25,26)
• InChIKey: ARMFMDYRYOKSOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
• Synonyms: 4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide

Database IDs

• PubChem SID: 160969060; 99444476
• PubChem CID: 16129582

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.160923
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4371896
• LogD (pH = 7.4): 2.4378128
• Log P: 2.437821
• Molar Refractivity: 111.5619 cm^3
• Polarizability: 44.07644 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.83
• LOG S: -4.33
• Solubility (Water): 1.85e-02 g/l

DETAILS

DrugBank - DB08005

Drug information: experimental