N-[3-[[[5-Chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI001596
- Name
- N-[3-[[[5-Chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
- Molecular Formula
- C19H20ClN7O2
- Molecular Weight
- 413.9 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C19H20ClN7O2/c1-2-17(29)24-14-5-3-4-13(8-14)9-21-18-16(20)11-22-19(26-18)25-15-10-23-27(12-15)6-7-28/h2-5,8,10-12,28H,1,6-7,9H2,(H,24,29)(H2,21,22,25,26)
- InChI Key
- ALSJOMXUZWBKMB-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCO)c3)ncc2Cl)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
413.9 g/mol
Computed by RDKit
- logP
-
2.58
Computed by ALOGPS
- logS
-
-3.84
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
116.99 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.