2-chloro-N-[3-[6-[(3,5-difluorophenyl)methylamino]pyrimidin-4-yl]oxyphenyl]acetamide
Inhibitor information
- CovInDB Inhibitor
- CI008402
- Name
- 2-chloro-N-[3-[6-[(3,5-difluorophenyl)methylamino]pyrimidin-4-yl]oxyphenyl]acetamide
- Molecular Formula
- C19H15ClF2N4O2
- Molecular Weight
- 404.0851598 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[3-[6-[(3,5-difluorophenyl)methylamino]pyrimidin-4-yl]oxyphenyl]acetamide
- InChI
- InChI=1S/C19H15ClF2N4O2/c20-9-18(27)26-15-2-1-3-16(7-15)28-19-8-17(24-11-25-19)23-10-12-4-13(21)6-14(22)5-12/h1-8,11H,9-10H2,(H,26,27)(H,23,24,25)
- InChI Key
- AXLWMYNDLZZYSJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCl)Nc1cccc(Oc2cc(NCc3cc(F)cc(F)c3)ncn2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
404.0851598 g/mol
Computed by RDKit
- logP
-
3.6
Computed by ALOGPS
- logS
-
-4.84
Computed by ALOGPS
- Heavy Atom Count
-
28
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
76.14 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.