1-[(3R)-3-[[5-(4-Ethoxybenzoyl)-6-(methylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI001861
- Name
- 1-[(3R)-3-[[5-(4-Ethoxybenzoyl)-6-(methylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
- Molecular Formula
- C22H27N5O3
- Molecular Weight
- 409.5 g/mol
- Structure
-
- IUPAC Name
- 1-[(3R)-3-[[5-(4-ethoxybenzoyl)-6-(methylamino)pyrimidin-4-yl]amino]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C22H27N5O3/c1-4-18(28)27-12-6-7-16(13-27)26-22-19(21(23-3)24-14-25-22)20(29)15-8-10-17(11-9-15)30-5-2/h4,8-11,14,16H,1,5-7,12-13H2,2-3H3,(H2,23,24,25,26)/t16-/m1/s1
- InChI Key
- DCLZPNZUAUTOIV-MRXNPFEDSA-N
- Canonical SMILES
- C=CC(=O)N1CCC[C@@H](Nc2ncnc(NC)c2C(=O)c2ccc(OCC)cc2)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
409.5 g/mol
Computed by RDKit
- logP
-
2.76
Computed by ALOGPS
- logS
-
-4.08
Computed by ALOGPS
- Heavy Atom Count
-
30
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
-
8
Computed by RDKit
- Topological Polar Surface Area
-
96.45 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.