N-[3-[4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006603
- Name
- N-[3-[4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
- Molecular Formula
- C27H21N5O2
- Molecular Weight
- 447.1695249 g/mol
- Structure
-
- IUPAC Name
- N-[3-[4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C27H21N5O2/c1-2-24(33)31-20-8-6-7-18(15-20)23-16-28-26-25(23)27(30-17-29-26)32-19-11-13-22(14-12-19)34-21-9-4-3-5-10-21/h2-17H,1H2,(H,31,33)(H2,28,29,30,32)
- InChI Key
- YRUJAJBKJMHVCY-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(Oc5ccccc5)cc4)c23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
447.1695249 g/mol
Computed by RDKit
- logP
-
5.529
Computed by ALOGPS
- logS
-
-7.533
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
91.93 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.