2-[3,5-dimethoxy-4-(1-methylcyclopropyl)phenyl]-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI008311
- Name
- 2-[3,5-dimethoxy-4-(1-methylcyclopropyl)phenyl]-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- Molecular Formula
- C27H35N5O4
- Molecular Weight
- 493.2689046 g/mol
- Structure
-
- IUPAC Name
- 2-[3,5-dimethoxy-4-(1-methylcyclopropyl)phenyl]-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- InChI
- InChI=1S/C27H35N5O4/c1-5-21(33)31-12-7-16(8-13-31)18-6-11-29-26-22(25(28)34)24(30-32(18)26)17-14-19(35-3)23(20(15-17)36-4)27(2)9-10-27/h5,14-16,18,29H,1,6-13H2,2-4H3,(H2,28,34)
- InChI Key
- GXDFZOQTOIZLHL-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(C5(C)CC5)c(OC)c4)nn32)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
493.2689046 g/mol
Computed by RDKit
- logP
-
3.67
Computed by ALOGPS
- logS
-
-4.29
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
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
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.