N-[3-[4-[3-chloro-4-(2-pyridylmethoxy)anilino]pyrimidin-5-yl]prop-2-ynyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003135
- Name
- N-[3-[4-[3-chloro-4-(2-pyridylmethoxy)anilino]pyrimidin-5-yl]prop-2-ynyl]prop-2-enamide
- Molecular Formula
- C22H18ClN5O2
- Molecular Weight
- 419.11 g/mol
- Structure
-
- IUPAC Name
- N-[3-[4-[3-chloro-4-(2-pyridylmethoxy)anilino]pyrimidin-5-yl]prop-2-ynyl]prop-2-enamide
- InChI
- InChI=1S/C22H18ClN5O2/c1-2-21(29)26-11-5-6-16-13-24-15-27-22(16)28-17-8-9-20(19(23)12-17)30-14-18-7-3-4-10-25-18/h2-4,7-10,12-13,15H,1,11,14H2,(H,26,29)(H,24,27,28)
- InChI Key
- CFRWEWLWQZYFGJ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCC#Cc1cncnc1Nc1ccc(OCc2ccccn2)c(Cl)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
419.11 g/mol
Computed by RDKit
- logP
-
3.17
Computed by ALOGPS
- logS
-
-4.87
Computed by ALOGPS
- Heavy Atom Count
-
30
Computed by RDKit
- Ring Count
-
3
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
-
89.03 Å2
Computed by RDKit
3D Structure
Show Warhead
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.