N-[2-[[5-Chloro-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI001767
- Name
- N-[2-[[5-Chloro-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
- Molecular Formula
- C21H27ClN6O
- Molecular Weight
- 414.9 g/mol
- Structure
-
- IUPAC Name
- N-[2-[[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
- InChI
- InChI=1S/C21H27ClN6O/c1-4-19(29)25-17-7-5-6-8-18(17)26-20-16(22)13-23-21(27-20)24-14-9-11-15(12-10-14)28(2)3/h4-8,13-15H,1,9-12H2,2-3H3,(H,25,29)(H2,23,24,26,27)
- InChI Key
- HCOPILQSMBILTC-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccccc1Nc1nc(NC2CCC(N(C)C)CC2)ncc1Cl
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
414.9 g/mol
Computed by RDKit
- logP
-
3.94
Computed by ALOGPS
- logS
-
-4.44
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
82.18 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.