7-(3,5-dimethoxyanilino)-5-[[3-(2-methylprop-2-enoylamino)phenyl]methylamino]imidazo[1,2-c]pyrimidine-8-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI006904
- Name
- 7-(3,5-dimethoxyanilino)-5-[[3-(2-methylprop-2-enoylamino)phenyl]methylamino]imidazo[1,2-c]pyrimidine-8-carboxamide
- Molecular Formula
- C26H27N7O4
- Molecular Weight
- 501.2124523 g/mol
- Structure
-
- IUPAC Name
- 7-(3,5-dimethoxyanilino)-5-[[3-(2-methylprop-2-enoylamino)phenyl]methylamino]imidazo[1,2-c]pyrimidine-8-carboxamide
- InChI
- InChI=1S/C26H27N7O4/c1-15(2)25(35)31-17-7-5-6-16(10-17)14-29-26-32-23(21(22(27)34)24-28-8-9-33(24)26)30-18-11-19(36-3)13-20(12-18)37-4/h5-13,30H,1,14H2,2-4H3,(H2,27,34)(H,29,32)(H,31,35)
- InChI Key
- YOFSPSGFCAGSSP-UHFFFAOYSA-N
- Canonical SMILES
- C=C(C)C(=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
-
501.2124523 g/mol
Computed by RDKit
- logP
-
3.12
Computed by ALOGPS
- logS
-
-4.59
Computed by ALOGPS
- Heavy Atom Count
-
37
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
-
10
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.