2-(4-methoxy-2,2-dimethyl-3H-benzofuran-6-yl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI008327
- Name
- 2-(4-methoxy-2,2-dimethyl-3H-benzofuran-6-yl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- Molecular Formula
- C26H33N5O4
- Molecular Weight
- 479.2532545 g/mol
- Structure
-
- IUPAC Name
- 2-(4-methoxy-2,2-dimethyl-3H-benzofuran-6-yl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- InChI
- InChI=1S/C26H33N5O4/c1-5-21(32)30-10-7-15(8-11-30)18-6-9-28-25-22(24(27)33)23(29-31(18)25)16-12-19(34-4)17-14-26(2,3)35-20(17)13-16/h5,12-13,15,18,28H,1,6-11,14H2,2-4H3,(H2,27,33)
- InChI Key
- DVWVKADCIQNYMY-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c5c(c4)OC(C)(C)C5)nn32)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
479.2532545 g/mol
Computed by RDKit
- logP
-
3.29
Computed by ALOGPS
- logS
-
-3.98
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
111.71 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.