1-[4-[[6-Amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI001850
- Name
- 1-[4-[[6-Amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
- Molecular Formula
- C25H25N5O3
- Molecular Weight
- 443.5 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C25H25N5O3/c1-2-21(31)30-14-12-18(13-15-30)29-25-22(24(26)27-16-28-25)23(32)17-8-10-20(11-9-17)33-19-6-4-3-5-7-19/h2-11,16,18H,1,12-15H2,(H3,26,27,28,29)
- InChI Key
- VQWWGACGJBGLJD-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(Nc2ncnc(N)c2C(=O)c2ccc(Oc3ccccc3)cc2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
443.5 g/mol
Computed by RDKit
- logP
-
3.09
Computed by ALOGPS
- logS
-
-4.13
Computed by ALOGPS
- Heavy Atom Count
-
33
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
-
110.44 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.