N-[3-[3-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003115
- Name
- N-[3-[3-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
- Molecular Formula
- C17H18N6O2
- Molecular Weight
- 338.15 g/mol
- Structure
-
- IUPAC Name
- N-[3-[3-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C17H18N6O2/c1-4-14(24)20-12-6-5-7-13(8-12)23-15-11(10-22(3)17(23)25)9-19-16(18-2)21-15/h4-9H,1,10H2,2-3H3,(H,20,24)(H,18,19,21)
- InChI Key
- LYESCJLRRXBLPH-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(NC)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
338.15 g/mol
Computed by RDKit
- logP
-
1.34
Computed by ALOGPS
- logS
-
-3.5
Computed by ALOGPS
- Heavy Atom Count
-
25
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
4
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
Similar Natural compounds
No similar natural compounds found for this inhibitor.