QQP
- Molecular formula
- C19 H15 F3 N8 O3
- Molecular weight (g/mol)
- 460.38
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- N-[2-(6-amino-9H-purin-9-yl)ethyl]-5-hydroxy-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide
- SMILES
- c1ccc(c(c1)C2=NC(=C(C(=O)N2)O)C(=O)NCCn3cnc4c3ncnc4N)C(F)(F)F
- Isomeric SMILES
- c1ccc(c(c1)C2=NC(=C(C(=O)N2)O)C(=O)NCCn3cnc4c3ncnc4N)C(F)(F)F
- InChI
- InChI=1S/C19H15F3N8O3/c20-19(21,22)10-4-2-1-3-9(10)15-28-11(13(31)18(33)29-15)17(32)24-5-6-30-8-27-12-14(23)25-7-26-16(12)30/h1-4,7-8,31H,5-6H2,(H,24,32)(H2,23,25,26)(H,28,29,33)
- InChIKey
- ZTWYJHUWLVITMU-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 9
- HBD
- 4
- TPSA (Ų)
- 164.7
- cLogP
- 1.31
- Chiral atoms
- 0
- Molar refractivity
- 109.03
- Rings
- 4
- Aromatic rings
- 4
- Fraction Csp³
- 0.16
- Formal charge
- 0
Calculated properties
QED0.346
NPScore-0.335422514
SAScore6.86793188