N-[3-[[[5-Chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI001598
- Name
- N-[3-[[[5-Chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
- Molecular Formula
- C20H22ClN7O2
- Molecular Weight
- 427.9 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C20H22ClN7O2/c1-3-18(29)25-15-6-4-5-14(9-15)10-22-19-17(21)12-23-20(27-19)26-16-11-24-28(13-16)7-8-30-2/h3-6,9,11-13H,1,7-8,10H2,2H3,(H,25,29)(H2,22,23,26,27)
- InChI Key
- MTDJJMFQQXOEPJ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOC)c3)ncc2Cl)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
427.9 g/mol
Computed by RDKit
- logP
-
3.38
Computed by ALOGPS
- logS
-
-4.1
Computed by ALOGPS
- Heavy Atom Count
-
30
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
10
Computed by RDKit
- Topological Polar Surface Area
-
105.99 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 |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.