(7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one

• ChemBase ID: 4802
• Molecular Formular: C13H14FN5O
• Molecular Mass: 275.2815632
• Monoisotopic Mass: 275.11823831
• SMILES: O=C1NC[C@H](CCF)c2[nH]c(cc12)c1ccnc(n1)N
• Canonical SMILES: FCC[C@H]1CNC(=O)c2c1[nH]c(c2)c1ccnc(n1)N
• InChI: InChI=1S/C13H14FN5O/c14-3-1-7-6-17-12(20)8-5-10(18-11(7)8)9-2-4-16-13(15)19-9/h2,4-5,7,18H,1,3,6H2,(H,17,20)(H2,15,16,19)/t7-/m0/s1
• InChIKey: LCBAQTCTQXHTJG-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
• IUPAC Traditional name: (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
• Synonyms: (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one

Database IDs

• PubChem SID: 99443620; 160968234
• PubChem CID: 16757525

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.759637
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.09763336
• LogD (pH = 7.4): 0.11595874
• Log P: 0.11636636
• Molar Refractivity: 73.2958 cm^3
• Polarizability: 27.521364 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.5
• LOG S: -2.79
• Solubility (Water): 4.44e-01 g/l

DETAILS

DrugBank - DB07149

Drug information: experimental