N-[3-[4-ethoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006587
- Name
- N-[3-[4-ethoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
- Molecular Formula
- C28H30N6O2
- Molecular Weight
- 482.2430242 g/mol
- Structure
-
- IUPAC Name
- N-[3-[4-ethoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C28H30N6O2/c1-4-23(35)31-21-8-6-7-20(17-21)24-25-27(29-18-30-28(25)36-5-2)32-26(24)19-9-11-22(12-10-19)34-15-13-33(3)14-16-34/h4,6-12,17-18H,1,5,13-16H2,2-3H3,(H,31,35)(H,29,30,32)
- InChI Key
- RGKMUWLBUIKZDZ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(OCC)c23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
482.2430242 g/mol
Computed by RDKit
- logP
-
4.455
Computed by ALOGPS
- logS
-
-4.658
Computed by ALOGPS
- Heavy Atom Count
-
36
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
86.38 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.