AFN-002466
designedSeries A · 2-anilino-4-arylpyrimidinesC22H21ClN60 batches · 0 results
Structure
- Canonical SMILES
- CN1CCN(c2ccc(Nc3ncc(C#N)c(-c4cccc(Cl)c4)n3)cc2)CC1
- Formula
- C22H21ClN6
- InChIKey
- OSQUYZGQQVFWDG-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- 4-Me-piperazin-1-yl
- R2
- CN
- 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)
- 404.9≤ 500
- cLogP
- 4.16≤ 4
- TPSA (Ų)
- 68.160–110 Ų
- HBD
- 1
- HBA
- 6
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 29
- Fsp³
- 0.23
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.99≤ 5
- Solubility (µM)
- 4.8≥ 50 µM
- Clint (µL/min/mg)
- 23.7≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 14.3
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-002466
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.