2-chloro-N-[3-[6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]oxyphenyl]acetamide
Inhibitor information
- CovInDB Inhibitor
- CI008397
- Name
- 2-chloro-N-[3-[6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]oxyphenyl]acetamide
- Molecular Formula
- C21H21ClN4O3
- Molecular Weight
- 412.1302182 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[3-[6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]oxyphenyl]acetamide
- InChI
- InChI=1S/C21H21ClN4O3/c1-28-17-7-5-15(6-8-17)9-10-23-19-12-21(25-14-24-19)29-18-4-2-3-16(11-18)26-20(27)13-22/h2-8,11-12,14H,9-10,13H2,1H3,(H,26,27)(H,23,24,25)
- InChI Key
- SLHFBBBJRZEFGU-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(CCNc2cc(Oc3cccc(NC(=O)CCl)c3)ncn2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
412.1302182 g/mol
Computed by RDKit
- logP
-
4.09
Computed by ALOGPS
- logS
-
-4.58
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
85.37 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.