7-(3,5-dimethoxyanilino)-5-[[3-(prop-2-ynoylamino)phenyl]methylamino]imidazo[1,2-c]pyrimidine-8-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI006905
- Name
- 7-(3,5-dimethoxyanilino)-5-[[3-(prop-2-ynoylamino)phenyl]methylamino]imidazo[1,2-c]pyrimidine-8-carboxamide
- Molecular Formula
- C25H23N7O4
- Molecular Weight
- 485.1811522 g/mol
- Structure
-
- IUPAC Name
- 7-(3,5-dimethoxyanilino)-5-[[3-(prop-2-ynoylamino)phenyl]methylamino]imidazo[1,2-c]pyrimidine-8-carboxamide
- InChI
- InChI=1S/C25H23N7O4/c1-4-20(33)29-16-7-5-6-15(10-16)14-28-25-31-23(21(22(26)34)24-27-8-9-32(24)25)30-17-11-18(35-2)13-19(12-17)36-3/h1,5-13,30H,14H2,2-3H3,(H2,26,34)(H,28,31)(H,29,33)
- InChI Key
- AXNPBLVRACCPMG-UHFFFAOYSA-N
- Canonical SMILES
- C#CC(=O)Nc1cccc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
485.1811522 g/mol
Computed by RDKit
- logP
-
3.06
Computed by ALOGPS
- logS
-
-4.83
Computed by ALOGPS
- Heavy Atom Count
-
36
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
144.9 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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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.