N-[2-[[5-Methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI001765
- Name
- N-[2-[[5-Methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
- Molecular Formula
- C19H23N5O2
- Molecular Weight
- 353.4 g/mol
- Structure
-
- IUPAC Name
- N-[2-[[5-methyl-2-(tetrahydropyran-4-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
- InChI
- InChI=1S/C19H23N5O2/c1-3-17(25)22-15-6-4-5-7-16(15)23-18-13(2)12-20-19(24-18)21-14-8-10-26-11-9-14/h3-7,12,14H,1,8-11H2,2H3,(H,22,25)(H2,20,21,23,24)
- InChI Key
- PKRRWXXVUMOSGN-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccccc1Nc1nc(NC2CCOCC2)ncc1C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
353.4 g/mol
Computed by RDKit
- logP
-
3.19
Computed by ALOGPS
- logS
-
-4.21
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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.