(Z)-2-cyano-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006877
- Name
- (Z)-2-cyano-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide
- Molecular Formula
- C16H11N5O
- Molecular Weight
- 289.09636 g/mol
- Structure
-
- IUPAC Name
- (Z)-2-cyano-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C16H11N5O/c17-8-12(15(18)22)7-10-2-1-3-11(6-10)14-13-4-5-19-16(13)21-9-20-14/h1-7,9H,(H2,18,22)(H,19,20,21)/b12-7-
- InChI Key
- PBACTZXZNFJQGT-GHXNOFRVSA-N
- Canonical SMILES
- N#C/C(=C/c1cccc(-c2ncnc3[nH]ccc23)c1)C(N)=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
289.09636 g/mol
Computed by RDKit
- logP
-
1.66
Computed by ALOGPS
- logS
-
-4.17
Computed by ALOGPS
- Heavy Atom Count
-
22
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
108.45 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.