N-methyl-2-[[2-[4-[4-[2-(prop-2-enoylamino)acetyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
Inhibitor information
- CovInDB Inhibitor
- CI007329
- Name
- N-methyl-2-[[2-[4-[4-[2-(prop-2-enoylamino)acetyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
- Molecular Formula
- C28H29F3N8O3
- Molecular Weight
- 582.2314714 g/mol
- Structure
-
- IUPAC Name
- N-methyl-2-[[2-[4-[4-[2-(prop-2-enoylamino)acetyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
- InChI
- InChI=1S/C28H29F3N8O3/c1-3-23(40)33-17-24(41)39-14-12-38(13-15-39)19-10-8-18(9-11-19)35-27-34-16-21(28(29,30)31)25(37-27)36-22-7-5-4-6-20(22)26(42)32-2/h3-11,16H,1,12-15,17H2,2H3,(H,32,42)(H,33,40)(H2,34,35,36,37)
- InChI Key
- CHFXCJSHMIPSOV-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCC(=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
-
582.2314714 g/mol
Computed by RDKit
- logP
-
3.53
Computed by ALOGPS
- logS
-
-4.45
Computed by ALOGPS
- Heavy Atom Count
-
42
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
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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.