N-[4-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003389
- Name
- N-[4-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide
- Molecular Formula
- C34H42N8O3
- Molecular Weight
- 610.34 g/mol
- Structure
-
- IUPAC Name
- N-[4-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide
- InChI
- InChI=1S/C34H42N8O3/c1-4-31(43)36-26-10-12-27(13-11-26)42-32-25(23-41(34(42)44)22-24-8-6-5-7-9-24)21-35-33(38-32)37-29-15-14-28(20-30(29)45-3)40-18-16-39(2)17-19-40/h4-9,14-15,20-21,26-27H,1,10-13,16-19,22-23H2,2-3H3,(H,36,43)(H,35,37,38)
- InChI Key
- CYZFATWGGZSCIQ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NC1CCC(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
610.34 g/mol
Computed by RDKit
- logP
-
3.88
Computed by ALOGPS
- logS
-
-4.04
Computed by ALOGPS
- Heavy Atom Count
-
45
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
9
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 |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.