7-[2-(prop-2-enoylamino)phenyl]-2-(p-tolyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI004663
- Name
- 7-[2-(prop-2-enoylamino)phenyl]-2-(p-tolyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- Molecular Formula
- C23H23N5O2
- Molecular Weight
- 401.19 g/mol
- Structure
-
- IUPAC Name
- 7-[2-(prop-2-enoylamino)phenyl]-2-(p-tolyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- InChI
- InChI=1S/C23H23N5O2/c1-3-19(29)26-17-7-5-4-6-16(17)18-12-13-25-23-20(22(24)30)21(27-28(18)23)15-10-8-14(2)9-11-15/h3-11,18,25H,1,12-13H2,2H3,(H2,24,30)(H,26,29)
- InChI Key
- BDFBZODVIHQKRH-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(C)cc3)nn21
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
401.19 g/mol
Computed by RDKit
- logP
-
2.82
Computed by ALOGPS
- logS
-
-4.33
Computed by ALOGPS
- Heavy Atom Count
-
30
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
102.04 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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.