6-(4-prop-2-enoylpiperazin-1-yl)-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI004450
- Name
- 6-(4-prop-2-enoylpiperazin-1-yl)-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide
- Molecular Formula
- C25H32N6O2
- Molecular Weight
- 448.26 g/mol
- Structure
-
- IUPAC Name
- 6-(4-prop-2-enoylpiperazin-1-yl)-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide
- InChI
- InChI=1S/C25H32N6O2/c1-2-23(32)31-17-15-30(16-18-31)22-10-9-21(24(26)33)25(28-22)27-20-7-5-19(6-8-20)11-14-29-12-3-4-13-29/h2,5-10H,1,3-4,11-18H2,(H2,26,33)(H,27,28)
- InChI Key
- NLQNKPGWBWMKPL-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCN(c2ccc(C(N)=O)c(Nc3ccc(CCN4CCCC4)cc3)n2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
448.26 g/mol
Computed by RDKit
- logP
-
3.38
Computed by ALOGPS
- logS
-
-3.65
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
94.8 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 |
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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.