N-methyl-N-[4-[[6-[(1-prop-2-enoyl-3-piperidyl)amino]-9H-purin-2-yl]amino]phenyl]propanamide
Inhibitor information
- CovInDB Inhibitor
- CI002947
- Name
- N-methyl-N-[4-[[6-[(1-prop-2-enoyl-3-piperidyl)amino]-9H-purin-2-yl]amino]phenyl]propanamide
- Molecular Formula
- C23H28N8O2
- Molecular Weight
- 448.23 g/mol
- Structure
-
- IUPAC Name
- N-methyl-N-[4-[[6-[(1-prop-2-enoyl-3-piperidyl)amino]-9H-purin-2-yl]amino]phenyl]propanamide
- InChI
- InChI=1S/C23H28N8O2/c1-4-18(32)30(3)17-10-8-15(9-11-17)27-23-28-21-20(24-14-25-21)22(29-23)26-16-7-6-12-31(13-16)19(33)5-2/h5,8-11,14,16H,2,4,6-7,12-13H2,1,3H3,(H3,24,25,26,27,28,29)
- InChI Key
- OTPQDXLFXQGSHS-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCCC(Nc2nc(Nc3ccc(N(C)C(=O)CC)cc3)nc3[nH]cnc23)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
448.23 g/mol
Computed by RDKit
- logP
-
3.02
Computed by ALOGPS
- logS
-
-4.13
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
119.14 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
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.