N-methyl-2-[[2-[4-[4-[2-(prop-2-enoylamino)propanoyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
Inhibitor information
- CovInDB Inhibitor
- CI007332
- Name
- N-methyl-2-[[2-[4-[4-[2-(prop-2-enoylamino)propanoyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
- Molecular Formula
- C29H31F3N8O3
- Molecular Weight
- 596.2471215 g/mol
- Structure
-
- IUPAC Name
- N-methyl-2-[[2-[4-[4-[2-(prop-2-enoylamino)propanoyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
- InChI
- InChI=1S/C29H31F3N8O3/c1-4-24(41)35-18(2)27(43)40-15-13-39(14-16-40)20-11-9-19(10-12-20)36-28-34-17-22(29(30,31)32)25(38-28)37-23-8-6-5-7-21(23)26(42)33-3/h4-12,17-18H,1,13-16H2,2-3H3,(H,33,42)(H,35,41)(H2,34,36,37,38)
- InChI Key
- MZSFWAWZVXRRIJ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NC(C)C(=O)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
596.2471215 g/mol
Computed by RDKit
- logP
-
3.93
Computed by ALOGPS
- logS
-
-4.54
Computed by ALOGPS
- Heavy Atom Count
-
43
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
131.59 Å2
Computed by RDKit
3D Structure
targets
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selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
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ADMET
| 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.