2-(5-methoxychroman-7-yl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI008326
- Name
- 2-(5-methoxychroman-7-yl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- Molecular Formula
- C25H31N5O4
- Molecular Weight
- 465.2376045 g/mol
- Structure
-
- IUPAC Name
- 2-(5-methoxychroman-7-yl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- InChI
- InChI=1S/C25H31N5O4/c1-3-21(31)29-10-7-15(8-11-29)18-6-9-27-25-22(24(26)32)23(28-30(18)25)16-13-19(33-2)17-5-4-12-34-20(17)14-16/h3,13-15,18,27H,1,4-12H2,2H3,(H2,26,32)
- InChI Key
- QRGVGYQMJVEIGV-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c5c(c4)OCCC5)nn32)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
465.2376045 g/mol
Computed by RDKit
- logP
-
2.59
Computed by ALOGPS
- logS
-
-3.76
Computed by ALOGPS
- Heavy Atom Count
-
34
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.