AFN-001999
designedSeries A · 2-anilino-4-arylpyrimidinesC18H12N6O0 batches · 0 results
Structure
- Canonical SMILES
- COc1ccc(-c2nc(Nc3ccc(C#N)cc3)ncc2C#N)cn1
- Formula
- C18H12N6O
- InChIKey
- YYWQUAXLZYXOGV-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- CN
- R2
- CN
- Ar
- 6-MeO-pyridin-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)
- 328.3≤ 500
- cLogP
- 3.03≤ 4
- TPSA (Ų)
- 107.560–110 Ų
- HBD
- 1
- HBA
- 7
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 25
- Fsp³
- 0.06
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 3.99≤ 5
- Solubility (µM)
- 38.6≥ 50 µM
- Clint (µL/min/mg)
- 26.1≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 7.7
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-001999
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.