N-methyl-N-[4-[[6-[methyl-(1-prop-2-enoyl-3-piperidyl)amino]-9H-purin-2-yl]amino]phenyl]propanamide
Inhibitor information
- CovInDB Inhibitor
- CI002950
- Name
- N-methyl-N-[4-[[6-[methyl-(1-prop-2-enoyl-3-piperidyl)amino]-9H-purin-2-yl]amino]phenyl]propanamide
- Molecular Formula
- C24H30N8O2
- Molecular Weight
- 462.25 g/mol
- Structure
-
- IUPAC Name
- N-methyl-N-[4-[[6-[methyl-(1-prop-2-enoyl-3-piperidyl)amino]-9H-purin-2-yl]amino]phenyl]propanamide
- InChI
- InChI=1S/C24H30N8O2/c1-5-19(33)30(3)17-11-9-16(10-12-17)27-24-28-22-21(25-15-26-22)23(29-24)31(4)18-8-7-13-32(14-18)20(34)6-2/h6,9-12,15,18H,2,5,7-8,13-14H2,1,3-4H3,(H2,25,26,27,28,29)
- InChI Key
- YECOQKGDBYGDTP-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCCC(N(C)c2nc(Nc3ccc(N(C)C(=O)CC)cc3)nc3[nH]cnc23)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
462.25 g/mol
Computed by RDKit
- logP
-
3.26
Computed by ALOGPS
- logS
-
-4.03
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
110.35 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 |
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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.