AFN-001496
designedSeries A · 2-anilino-4-arylpyrimidinesC22H16F3N3O0 batches · 0 results
Structure
- Canonical SMILES
- COc1ccc(Nc2ncc(C(F)(F)F)c(-c3ccc4ccccc4c3)n2)cc1
- Formula
- C22H16F3N3O
- InChIKey
- DEFCXPBBWBOUKJ-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- OMe
- R2
- CF3
- Ar
- Naphthalen-2-yl
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
Not tested. A compound gets results once a batch of it has been run on a plate.
Batches
Designed, not yet made. Registering a compound reserves its number; a batch is recorded when material exists.
Calculated properties
- MW (g/mol)
- 395.4≤ 500
- cLogP
- 6.07≤ 4
- TPSA (Ų)
- 47.060–110 Ų
- HBD
- 1
- HBA
- 4
- Rotatable bonds
- 4
- Aromatic rings
- 4
- Heavy atoms
- 29
- Fsp³
- 0.09
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.98≤ 5
- Solubility (µM)
- 0.8≥ 50 µM
- Clint (µL/min/mg)
- 61.9≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 20.0
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-001496
Nothing has been done to this record since the library was loaded. A registration, or a correction to one, is written here with its actor and the UTC time.