AFN-001378
designedSeries A · 2-anilino-4-arylpyrimidinesC21H15F3N4O0 batches · 0 results
Structure
- Canonical SMILES
- COc1cnc(Nc2ccc(C(F)(F)F)cc2)nc1-c1cnc2ccccc2c1
- Formula
- C21H15F3N4O
- InChIKey
- XBKNBVCQFZCCDF-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- CF3
- R2
- OMe
- Ar
- Quinolin-3-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)
- 396.4≤ 500
- cLogP
- 5.46≤ 4
- TPSA (Ų)
- 59.960–110 Ų
- HBD
- 1
- HBA
- 5
- Rotatable bonds
- 4
- Aromatic rings
- 4
- Heavy atoms
- 29
- Fsp³
- 0.10
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.45≤ 5
- Solubility (µM)
- 1.0≥ 50 µM
- Clint (µL/min/mg)
- 72.1≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 18.2
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-001378
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.