N-[3-[2-[(6-methoxy-3-pyridyl)amino]-8-oxo-7-tetrahydropyran-4-yl-purin-9-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003634
- Name
- N-[3-[2-[(6-methoxy-3-pyridyl)amino]-8-oxo-7-tetrahydropyran-4-yl-purin-9-yl]phenyl]prop-2-enamide
- Molecular Formula
- C25H25N7O4
- Molecular Weight
- 487.2 g/mol
- Structure
-
- IUPAC Name
- N-[3-[2-[(6-methoxy-3-pyridyl)amino]-8-oxo-7-tetrahydropyran-4-yl-purin-9-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C25H25N7O4/c1-3-21(33)28-16-5-4-6-19(13-16)32-23-20(31(25(32)34)18-9-11-36-12-10-18)15-27-24(30-23)29-17-7-8-22(35-2)26-14-17/h3-8,13-15,18H,1,9-12H2,2H3,(H,28,33)(H,27,29,30)
- InChI Key
- RDLKMVRGFAVLMM-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(=O)n(C3CCOCC3)c3cnc(Nc4ccc(OC)nc4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
487.2 g/mol
Computed by RDKit
- logP
-
2.65
Computed by ALOGPS
- logS
-
-4.13
Computed by ALOGPS
- Heavy Atom Count
-
36
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
10
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
125.19 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.