1-[4-[2-(4-morpholinoanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI008138
- Name
- 1-[4-[2-(4-morpholinoanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C24H27N5O3S
- Molecular Weight
- 465.1834607 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[2-(4-morpholinoanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C24H27N5O3S/c1-2-21(30)29-10-7-19(8-11-29)32-23-22-20(9-16-33-22)26-24(27-23)25-17-3-5-18(6-4-17)28-12-14-31-15-13-28/h2-6,9,16,19H,1,7-8,10-15H2,(H,25,26,27)
- InChI Key
- CHKYEWAWXLORFR-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3ccsc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
465.1834607 g/mol
Computed by RDKit
- logP
-
4.32
Computed by ALOGPS
- logS
-
-4.4
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
79.82 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.