2-chloro-N-[3-[6-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-4-yl]oxyphenyl]acetamide
Inhibitor information
- CovInDB Inhibitor
- CI008404
- Name
- 2-chloro-N-[3-[6-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-4-yl]oxyphenyl]acetamide
- Molecular Formula
- C19H14ClF3N4O2
- Molecular Weight
- 422.075738 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[3-[6-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-4-yl]oxyphenyl]acetamide
- InChI
- InChI=1S/C19H14ClF3N4O2/c20-8-17(28)27-11-2-1-3-12(6-11)29-18-7-16(25-10-26-18)24-9-13-14(21)4-5-15(22)19(13)23/h1-7,10H,8-9H2,(H,27,28)(H,24,25,26)
- InChI Key
- BGAIRGVBPWONLF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCl)Nc1cccc(Oc2cc(NCc3c(F)ccc(F)c3F)ncn2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
422.075738 g/mol
Computed by RDKit
- logP
-
3.46
Computed by ALOGPS
- logS
-
-4.98
Computed by ALOGPS
- Heavy Atom Count
-
29
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.