2-[[5-chloro-2-(2-methoxy-4-morpholino-anilino)pyrimidin-4-yl]amino]-N-methyl-benzamide
Inhibitor information
- CovInDB Inhibitor
- CI007308
- Name
- 2-[[5-chloro-2-(2-methoxy-4-morpholino-anilino)pyrimidin-4-yl]amino]-N-methyl-benzamide
- Molecular Formula
- C23H25ClN6O3
- Molecular Weight
- 468.1676663 g/mol
- Structure
-
- IUPAC Name
- 2-[[5-chloro-2-(2-methoxy-4-morpholino-anilino)pyrimidin-4-yl]amino]-N-methyl-benzamide
- InChI
- InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)
- InChI Key
- UYJNQQDJUOUFQJ-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
468.1676663 g/mol
Computed by RDKit
- logP
-
3.93
Computed by ALOGPS
- logS
-
-4.35
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
100.64 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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ADMET
| Activity Type | Relation | Value | Unit | 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.