1-[4-[[5-(4-Phenoxybenzoyl)-6-(propan-2-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI001867
- Name
- 1-[4-[[5-(4-Phenoxybenzoyl)-6-(propan-2-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
- Molecular Formula
- C28H31N5O3
- Molecular Weight
- 485.6 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[[6-(isopropylamino)-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C28H31N5O3/c1-4-24(34)33-16-14-21(15-17-33)32-28-25(27(29-18-30-28)31-19(2)3)26(35)20-10-12-23(13-11-20)36-22-8-6-5-7-9-22/h4-13,18-19,21H,1,14-17H2,2-3H3,(H2,29,30,31,32)
- InChI Key
- GQPMZGZKXUEGPG-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(Nc2ncnc(NC(C)C)c2C(=O)c2ccc(Oc3ccccc3)cc2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
485.6 g/mol
Computed by RDKit
- logP
-
4.47
Computed by ALOGPS
- logS
-
-4.72
Computed by ALOGPS
- Heavy Atom Count
-
36
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
-
9
Computed by RDKit
- Topological Polar Surface Area
-
96.45 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.