2-chloro-N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]acetamide
Inhibitor information
- CovInDB Inhibitor
- CI006878
- Name
- 2-chloro-N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]acetamide
- Molecular Formula
- C14H11ClN4O
- Molecular Weight
- 286.0621387 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]acetamide
- InChI
- InChI=1S/C14H11ClN4O/c15-7-12(20)19-10-3-1-2-9(6-10)13-11-4-5-16-14(11)18-8-17-13/h1-6,8H,7H2,(H,19,20)(H,16,17,18)
- InChI Key
- ZHCRJPWRXDWSOW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCl)Nc1cccc(-c2ncnc3[nH]ccc23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
286.0621387 g/mol
Computed by RDKit
- logP
-
2.46
Computed by ALOGPS
- logS
-
-3.75
Computed by ALOGPS
- Heavy Atom Count
-
20
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
70.67 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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.