N-[2-[[5-Chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI001540
- Name
- N-[2-[[5-Chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
- Molecular Formula
- C18H20ClN5O2
- Molecular Weight
- 373.8 g/mol
- Structure
-
- IUPAC Name
- N-[2-[[5-chloro-2-(tetrahydropyran-4-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
- InChI
- InChI=1S/C18H20ClN5O2/c1-2-16(25)22-14-5-3-4-6-15(14)23-17-13(19)11-20-18(24-17)21-12-7-9-26-10-8-12/h2-6,11-12H,1,7-10H2,(H,22,25)(H2,20,21,23,24)
- InChI Key
- JXDQJNOCFPWRNA-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccccc1Nc1nc(NC2CCOCC2)ncc1Cl
- Cocrystal structures
- 4ZZO
Calculated Properties
- Molecular Weight
-
373.8 g/mol
Computed by RDKit
- logP
-
3.68
Computed by ALOGPS
- logS
-
-4.29
Computed by ALOGPS
- Heavy Atom Count
-
26
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
Similar Natural compounds
No similar natural compounds found for this inhibitor.