2-(4-bromo-3-chloro-5-ethoxy-phenyl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI008302
- Name
- 2-(4-bromo-3-chloro-5-ethoxy-phenyl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- Molecular Formula
- C23H27BrClN5O3
- Molecular Weight
- 535.0985795 g/mol
- Structure
-
- IUPAC Name
- 2-(4-bromo-3-chloro-5-ethoxy-phenyl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- InChI
- InChI=1S/C23H27BrClN5O3/c1-3-18(31)29-9-6-13(7-10-29)16-5-8-27-23-19(22(26)32)21(28-30(16)23)14-11-15(25)20(24)17(12-14)33-4-2/h3,11-13,16,27H,1,4-10H2,2H3,(H2,26,32)
- InChI Key
- OSSIPAJQWZLGAF-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(Cl)c(Br)c(OCC)c4)nn32)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
535.0985795 g/mol
Computed by RDKit
- logP
-
3.68
Computed by ALOGPS
- logS
-
-4.58
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
-
6
Computed by RDKit
- Topological Polar Surface Area
-
102.48 Å2
Computed by RDKit
3D Structure
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
Similar Natural compounds
No similar natural compounds found for this inhibitor.