N-[2-[[2-(Oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI001553
- Name
- N-[2-[[2-(Oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
- Molecular Formula
- C19H20F3N5O2
- Molecular Weight
- 407.4 g/mol
- Structure
-
- IUPAC Name
- N-[2-[[2-(tetrahydropyran-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
- InChI
- InChI=1S/C19H20F3N5O2/c1-2-16(28)25-14-5-3-4-6-15(14)26-17-13(19(20,21)22)11-23-18(27-17)24-12-7-9-29-10-8-12/h2-6,11-12H,1,7-10H2,(H,25,28)(H2,23,24,26,27)
- InChI Key
- COSHZQYMYFJMAZ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccccc1Nc1nc(NC2CCOCC2)ncc1C(F)(F)F
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
407.4 g/mol
Computed by RDKit
- logP
-
3.79
Computed by ALOGPS
- logS
-
-4.35
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
-
6
Computed by RDKit
- Topological Polar Surface Area
-
88.17 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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.