2-chloro-N-[3-[6-(tetrahydropyran-4-ylamino)pyrimidin-4-yl]oxyphenyl]acetamide
Inhibitor information
- CovInDB Inhibitor
- CI008393
- Name
- 2-chloro-N-[3-[6-(tetrahydropyran-4-ylamino)pyrimidin-4-yl]oxyphenyl]acetamide
- Molecular Formula
- C17H19ClN4O3
- Molecular Weight
- 362.1145681 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[3-[6-(tetrahydropyran-4-ylamino)pyrimidin-4-yl]oxyphenyl]acetamide
- InChI
- InChI=1S/C17H19ClN4O3/c18-10-16(23)22-13-2-1-3-14(8-13)25-17-9-15(19-11-20-17)21-12-4-6-24-7-5-12/h1-3,8-9,11-12H,4-7,10H2,(H,22,23)(H,19,20,21)
- InChI Key
- OROJRZWRTFCCFX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCl)Nc1cccc(Oc2cc(NC3CCOCC3)ncn2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
362.1145681 g/mol
Computed by RDKit
- logP
-
2.73
Computed by ALOGPS
- logS
-
-3.9
Computed by ALOGPS
- Heavy Atom Count
-
25
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
-
6
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.