N-[3-[7-[4-(dimethylamino)-2-methoxy-anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003131
- Name
- N-[3-[7-[4-(dimethylamino)-2-methoxy-anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
- Molecular Formula
- C25H27N7O3
- Molecular Weight
- 473.22 g/mol
- Structure
-
- IUPAC Name
- N-[3-[7-[4-(dimethylamino)-2-methoxy-anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C25H27N7O3/c1-6-22(33)27-17-8-7-9-19(12-17)32-23-16(15-31(4)25(32)34)14-26-24(29-23)28-20-11-10-18(30(2)3)13-21(20)35-5/h6-14H,1,15H2,2-5H3,(H,27,33)(H,26,28,29)
- InChI Key
- JKYJOELEQGFEIS-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N(C)C)cc4OC)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
473.22 g/mol
Computed by RDKit
- logP
-
3.04
Computed by ALOGPS
- logS
-
-4.18
Computed by ALOGPS
- Heavy Atom Count
-
35
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
-
102.93 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.