1-[(3R)-3-[[5-(4-Ethoxybenzoyl)-6-(ethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI001862
- Name
- 1-[(3R)-3-[[5-(4-Ethoxybenzoyl)-6-(ethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
- Molecular Formula
- C23H29N5O3
- Molecular Weight
- 423.5 g/mol
- Structure
-
- IUPAC Name
- 1-[(3R)-3-[[5-(4-ethoxybenzoyl)-6-(ethylamino)pyrimidin-4-yl]amino]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C23H29N5O3/c1-4-19(29)28-13-7-8-17(14-28)27-23-20(22(24-5-2)25-15-26-23)21(30)16-9-11-18(12-10-16)31-6-3/h4,9-12,15,17H,1,5-8,13-14H2,2-3H3,(H2,24,25,26,27)/t17-/m1/s1
- InChI Key
- KKGKJIKCNWPTIR-QGZVFWFLSA-N
- Canonical SMILES
- C=CC(=O)N1CCC[C@@H](Nc2ncnc(NCC)c2C(=O)c2ccc(OCC)cc2)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
423.5 g/mol
Computed by RDKit
- logP
-
3.08
Computed by ALOGPS
- logS
-
-4.18
Computed by ALOGPS
- Heavy Atom Count
-
31
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
-
9
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 |
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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.