7-(3,5-dimethoxyanilino)-5-[3-(prop-2-enoylamino)propylamino]imidazo[1,2-c]pyrimidine-8-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI006902
- Name
- 7-(3,5-dimethoxyanilino)-5-[3-(prop-2-enoylamino)propylamino]imidazo[1,2-c]pyrimidine-8-carboxamide
- Molecular Formula
- C21H25N7O4
- Molecular Weight
- 439.1968023 g/mol
- Structure
-
- IUPAC Name
- 7-(3,5-dimethoxyanilino)-5-[3-(prop-2-enoylamino)propylamino]imidazo[1,2-c]pyrimidine-8-carboxamide
- InChI
- InChI=1S/C21H25N7O4/c1-4-16(29)23-6-5-7-25-21-27-19(17(18(22)30)20-24-8-9-28(20)21)26-13-10-14(31-2)12-15(11-13)32-3/h4,8-12,26H,1,5-7H2,2-3H3,(H2,22,30)(H,23,29)(H,25,27)
- InChI Key
- PKSARKIQUVBUII-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCCCNc1nc(Nc2cc(OC)cc(OC)c2)c(C(N)=O)c2nccn12
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
439.1968023 g/mol
Computed by RDKit
- logP
-
1.29
Computed by ALOGPS
- logS
-
-4.11
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
11
Computed by RDKit
- Topological Polar Surface Area
-
144.9 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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selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
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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.