1-[(3R)-3-[[6-Amino-5-(4-ethoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI001886
- Name
- 1-[(3R)-3-[[6-Amino-5-(4-ethoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
- Molecular Formula
- C21H25N5O3
- Molecular Weight
- 395.5 g/mol
- Structure
-
- IUPAC Name
- 1-[(3R)-3-[[6-amino-5-(4-ethoxybenzoyl)pyrimidin-4-yl]amino]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C21H25N5O3/c1-3-17(27)26-11-5-6-15(12-26)25-21-18(20(22)23-13-24-21)19(28)14-7-9-16(10-8-14)29-4-2/h3,7-10,13,15H,1,4-6,11-12H2,2H3,(H3,22,23,24,25)/t15-/m1/s1
- InChI Key
- RUANQTGPHBONMY-OAHLLOKOSA-N
- Canonical SMILES
- C=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2C(=O)c2ccc(OCC)cc2)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
395.5 g/mol
Computed by RDKit
- logP
-
1.8
Computed by ALOGPS
- logS
-
-3.48
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
110.44 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 |
|---|
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.