AFN-002446
designedSeries A · 2-anilino-4-arylpyrimidinesC22H21ClF3N50 batches · 0 results
Structure
- Canonical SMILES
- CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cccc(Cl)c4)n3)cc2)CC1
- Formula
- C22H21ClF3N5
- InChIKey
- XQJSGAJQEDUCCD-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- 4-Me-piperazin-1-yl
- R2
- CF3
- Ar
- 3-Cl-phenyl
- 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)
- 447.9≤ 500
- cLogP
- 5.31≤ 4
- TPSA (Ų)
- 44.360–110 Ų
- HBD
- 1
- HBA
- 5
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 31
- Fsp³
- 0.27
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.40≤ 5
- Solubility (µM)
- 0.8≥ 50 µM
- Clint (µL/min/mg)
- 61.8≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 16.4
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-002446
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.