2-(4-chlorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI004665
- Name
- 2-(4-chlorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- Molecular Formula
- C22H20ClN5O2
- Molecular Weight
- 421.13 g/mol
- Structure
-
- IUPAC Name
- 2-(4-chlorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- InChI
- InChI=1S/C22H20ClN5O2/c1-2-18(29)26-16-6-4-3-5-15(16)17-11-12-25-22-19(21(24)30)20(27-28(17)22)13-7-9-14(23)10-8-13/h2-10,17,25H,1,11-12H2,(H2,24,30)(H,26,29)
- InChI Key
- GJOMMDPXVSZLQK-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(Cl)cc3)nn21
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
421.13 g/mol
Computed by RDKit
- logP
-
3.27
Computed by ALOGPS
- logS
-
-4.48
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 |
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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.