2-(3,5-dimethoxy-4-methyl-phenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI008323
- Name
- 2-(3,5-dimethoxy-4-methyl-phenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- Molecular Formula
- C25H27N5O4
- Molecular Weight
- 461.2063043 g/mol
- Structure
-
- IUPAC Name
- 2-(3,5-dimethoxy-4-methyl-phenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- InChI
- InChI=1S/C25H27N5O4/c1-5-21(31)28-17-9-7-6-8-16(17)18-10-11-27-25-22(24(26)32)23(29-30(18)25)15-12-19(33-3)14(2)20(13-15)34-4/h5-9,12-13,18,27H,1,10-11H2,2-4H3,(H2,26,32)(H,28,31)
- InChI Key
- ZEIZIRVZVXALHM-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3cc(OC)c(C)c(OC)c3)nn21
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
461.2063043 g/mol
Computed by RDKit
- logP
-
2.88
Computed by ALOGPS
- logS
-
-4.32
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
120.5 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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bioactivity
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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.