N-[4-[[5-Chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]pyridin-3-yl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI001764
- Name
- N-[4-[[5-Chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]pyridin-3-yl]prop-2-enamide
- Molecular Formula
- C17H19ClN6O2
- Molecular Weight
- 374.8 g/mol
- Structure
-
- IUPAC Name
- N-[4-[[5-chloro-2-(tetrahydropyran-4-ylamino)pyrimidin-4-yl]amino]-3-pyridyl]prop-2-enamide
- InChI
- InChI=1S/C17H19ClN6O2/c1-2-15(25)22-14-10-19-6-3-13(14)23-16-12(18)9-20-17(24-16)21-11-4-7-26-8-5-11/h2-3,6,9-11H,1,4-5,7-8H2,(H,22,25)(H2,19,20,21,23,24)
- InChI Key
- JEQVYDMONHXBKT-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cnccc1Nc1nc(NC2CCOCC2)ncc1Cl
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
374.8 g/mol
Computed by RDKit
- logP
-
2.57
Computed by ALOGPS
- logS
-
-4.28
Computed by ALOGPS
- Heavy Atom Count
-
26
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
101.06 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.