N-[3-(7-anilino-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003114
- Name
- N-[3-(7-anilino-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]prop-2-enamide
- Molecular Formula
- C22H20N6O2
- Molecular Weight
- 400.16 g/mol
- Structure
-
- IUPAC Name
- N-[3-(7-anilino-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C22H20N6O2/c1-3-19(29)24-17-10-7-11-18(12-17)28-20-15(14-27(2)22(28)30)13-23-21(26-20)25-16-8-5-4-6-9-16/h3-13H,1,14H2,2H3,(H,24,29)(H,23,25,26)
- InChI Key
- JRIQEYXFGMOIRI-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccccc4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
400.16 g/mol
Computed by RDKit
- logP
-
2.83
Computed by ALOGPS
- logS
-
-3.92
Computed by ALOGPS
- Heavy Atom Count
-
30
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
90.46 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.