2-[[5-chloro-2-[4-[4-[2-(prop-2-enoylamino)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
Inhibitor information
- CovInDB Inhibitor
- CI007324
- Name
- 2-[[5-chloro-2-[4-[4-[2-(prop-2-enoylamino)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
- Molecular Formula
- C27H29ClN8O3
- Molecular Weight
- 548.2051145 g/mol
- Structure
-
- IUPAC Name
- 2-[[5-chloro-2-[4-[4-[2-(prop-2-enoylamino)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
- InChI
- InChI=1S/C27H29ClN8O3/c1-3-23(37)30-17-24(38)36-14-12-35(13-15-36)19-10-8-18(9-11-19)32-27-31-16-21(28)25(34-27)33-22-7-5-4-6-20(22)26(39)29-2/h3-11,16H,1,12-15,17H2,2H3,(H,29,39)(H,30,37)(H2,31,32,33,34)
- InChI Key
- UESFTOZETBVBMM-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
548.2051145 g/mol
Computed by RDKit
- logP
-
3.26
Computed by ALOGPS
- logS
-
-4.43
Computed by ALOGPS
- Heavy Atom Count
-
39
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
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.