N-[3-[6-[benzyl(methyl)amino]pyrimidin-4-yl]oxyphenyl]-2-chloro-acetamide
Inhibitor information
- CovInDB Inhibitor
- CI008400
- Name
- N-[3-[6-[benzyl(methyl)amino]pyrimidin-4-yl]oxyphenyl]-2-chloro-acetamide
- Molecular Formula
- C20H19ClN4O2
- Molecular Weight
- 382.1196535 g/mol
- Structure
-
- IUPAC Name
- N-[3-[6-[benzyl(methyl)amino]pyrimidin-4-yl]oxyphenyl]-2-chloro-acetamide
- InChI
- InChI=1S/C20H19ClN4O2/c1-25(13-15-6-3-2-4-7-15)18-11-20(23-14-22-18)27-17-9-5-8-16(10-17)24-19(26)12-21/h2-11,14H,12-13H2,1H3,(H,24,26)
- InChI Key
- XHPBBOKUMDLHDF-UHFFFAOYSA-N
- Canonical SMILES
- CN(Cc1ccccc1)c1cc(Oc2cccc(NC(=O)CCl)c2)ncn1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
382.1196535 g/mol
Computed by RDKit
- logP
-
3.77
Computed by ALOGPS
- logS
-
-3.97
Computed by ALOGPS
- Heavy Atom Count
-
27
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
67.35 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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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.