7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
Inhibitor information
- CovInDB Inhibitor
- CI003382
- Name
- 7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
- Molecular Formula
- C26H34N8O3
- Molecular Weight
- 506.28 g/mol
- Structure
-
- IUPAC Name
- 7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
- InChI
- InChI=1S/C26H34N8O3/c1-5-23(35)33-9-8-20(17-33)34-24-18(16-31(3)26(34)36)15-27-25(29-24)28-21-7-6-19(14-22(21)37-4)32-12-10-30(2)11-13-32/h5-7,14-15,20H,1,8-13,16-17H2,2-4H3,(H,27,28,29)/t20-/m0/s1
- InChI Key
- WPKFTRYAFVFPIH-FQEVSTJZSA-N
- Canonical SMILES
- C=CC(=O)N1CC[C@H](N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
506.28 g/mol
Computed by RDKit
- logP
-
2.04
Computed by ALOGPS
- logS
-
-3.29
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
97.38 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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.