2-(4-cyclopropyl-3,5-dimethoxy-phenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI008324
- Name
- 2-(4-cyclopropyl-3,5-dimethoxy-phenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- Molecular Formula
- C27H29N5O4
- Molecular Weight
- 487.2219544 g/mol
- Structure
-
- IUPAC Name
- 2-(4-cyclopropyl-3,5-dimethoxy-phenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- InChI
- InChI=1S/C27H29N5O4/c1-4-22(33)30-18-8-6-5-7-17(18)19-11-12-29-27-24(26(28)34)25(31-32(19)27)16-13-20(35-2)23(15-9-10-15)21(14-16)36-3/h4-8,13-15,19,29H,1,9-12H2,2-3H3,(H2,28,34)(H,30,33)
- InChI Key
- NCEZXFYYHDEYFJ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3cc(OC)c(C4CC4)c(OC)c3)nn21
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
487.2219544 g/mol
Computed by RDKit
- logP
-
3.44
Computed by ALOGPS
- logS
-
-4.52
Computed by ALOGPS
- Heavy Atom Count
-
36
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
120.5 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
bioactivity
| Object | Object Type | Activity Type | Relation | Value | Unit | 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.