N-[3-[7-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003117
- Name
- N-[3-[7-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
- Molecular Formula
- C28H32N8O3
- Molecular Weight
- 528.26 g/mol
- Structure
-
- IUPAC Name
- N-[3-[7-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C28H32N8O3/c1-5-25(37)30-20-7-6-8-22(15-20)36-26-19(18-34(3)28(36)38)17-29-27(32-26)31-21-9-10-23(24(16-21)39-4)35-13-11-33(2)12-14-35/h5-10,15-17H,1,11-14,18H2,2-4H3,(H,30,37)(H,29,31,32)
- InChI Key
- NOVRNVMLNCWCAO-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(OC)c4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
528.26 g/mol
Computed by RDKit
- logP
-
3.09
Computed by ALOGPS
- logS
-
-4.2
Computed by ALOGPS
- Heavy Atom Count
-
39
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
106.17 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.