7-(2,5-dihydro-1H-pyrrol-1-yl)-6-phenylpyrido[2,3-d]pyrimidin-2-amine

• ChemBase ID: 5773
• Molecular Formular: C17H15N5
• Molecular Mass: 289.3345
• Monoisotopic Mass: 289.13274551
• SMILES: Nc1ncc2cc(c(nc2n1)N1CC=CC1)c1ccccc1
• Canonical SMILES: Nc1ncc2c(n1)nc(c(c2)c1ccccc1)N1CC=CC1
• InChI: InChI=1S/C17H15N5/c18-17-19-11-13-10-14(12-6-2-1-3-7-12)16(20-15(13)21-17)22-8-4-5-9-22/h1-7,10-11H,8-9H2,(H2,18,19,20,21)
• InChIKey: QFWNOFXQNCLFBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,5-dihydro-1H-pyrrol-1-yl)-6-phenylpyrido[2,3-d]pyrimidin-2-amine
• IUPAC Traditional name: 7-(2,5-dihydropyrrol-1-yl)-6-phenylpyrido[2,3-d]pyrimidin-2-amine
• Synonyms: 7-(2,5-dihydropyrrol-1-yl)-6-phenyl-pyrido[6,5-d]pyrimidin-2-amine

Database IDs

• PubChem SID: 99444617; 160969200
• PubChem CID: 46937128

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.824443
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0490687
• LogD (pH = 7.4): 3.0871627
• Log P: 3.0876722
• Molar Refractivity: 91.0907 cm^3
• Polarizability: 34.156063 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.28
• LOG S: -3.12
• Solubility (Water): 2.22e-01 g/l

DETAILS

DrugBank - DB08146

Drug information: experimental