1-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI008133
- Name
- 1-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C25H30N6O2S
- Molecular Weight
- 478.2150952 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C25H30N6O2S/c1-3-22(32)31-11-8-20(9-12-31)33-24-23-21(10-17-34-23)27-25(28-24)26-18-4-6-19(7-5-18)30-15-13-29(2)14-16-30/h3-7,10,17,20H,1,8-9,11-16H2,2H3,(H,26,27,28)
- InChI Key
- VPENZQXYETWNTQ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
478.2150952 g/mol
Computed by RDKit
- logP
-
4.44
Computed by ALOGPS
- logS
-
-4.2
Computed by ALOGPS
- Heavy Atom Count
-
34
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
-
73.83 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.