2-(3-methoxy-4-phenoxy-phenyl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI008296
- Name
- 2-(3-methoxy-4-phenoxy-phenyl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- Molecular Formula
- C28H31N5O4
- Molecular Weight
- 501.2376045 g/mol
- Structure
-
- IUPAC Name
- 2-(3-methoxy-4-phenoxy-phenyl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- InChI
- InChI=1S/C28H31N5O4/c1-3-24(34)32-15-12-18(13-16-32)21-11-14-30-28-25(27(29)35)26(31-33(21)28)19-9-10-22(23(17-19)36-2)37-20-7-5-4-6-8-20/h3-10,17-18,21,30H,1,11-16H2,2H3,(H2,29,35)
- InChI Key
- UGBDLAMFDOZLBT-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)c(OC)c4)nn32)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
501.2376045 g/mol
Computed by RDKit
- logP
-
3.54
Computed by ALOGPS
- logS
-
-4.62
Computed by ALOGPS
- Heavy Atom Count
-
37
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
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selectivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.