AFN-001449
designedSeries A · 2-anilino-4-arylpyrimidinesC18H13ClN4O0 batches · 0 results
Structure
- Canonical SMILES
- COc1ccc(Nc2ncc(Cl)c(-c3cccc(C#N)c3)n2)cc1
- Formula
- C18H13ClN4O
- InChIKey
- AGRNWWTWBQRMIN-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- OMe
- R2
- Cl
- Ar
- 3-CN-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)
- 336.8≤ 500
- cLogP
- 4.42≤ 4
- TPSA (Ų)
- 70.860–110 Ų
- HBD
- 1
- HBA
- 5
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 24
- Fsp³
- 0.06
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.91≤ 5
- Solubility (µM)
- 3.8≥ 50 µM
- Clint (µL/min/mg)
- 47.2≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 12.3
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-001449
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.