1-[(3R)-3-[[6-(Ethylamino)-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI001881
- Name
- 1-[(3R)-3-[[6-(Ethylamino)-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
- Molecular Formula
- C27H29N5O3
- Molecular Weight
- 471.5 g/mol
- Structure
-
- IUPAC Name
- 1-[(3R)-3-[[6-(ethylamino)-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C27H29N5O3/c1-3-23(33)32-16-8-9-20(17-32)31-27-24(26(28-4-2)29-18-30-27)25(34)19-12-14-22(15-13-19)35-21-10-6-5-7-11-21/h3,5-7,10-15,18,20H,1,4,8-9,16-17H2,2H3,(H2,28,29,30,31)/t20-/m1/s1
- InChI Key
- RCRJIANIKIDRDZ-HXUWFJFHSA-N
- Canonical SMILES
- C=CC(=O)N1CCC[C@@H](Nc2ncnc(NCC)c2C(=O)c2ccc(Oc3ccccc3)cc2)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
471.5 g/mol
Computed by RDKit
- logP
-
4.12
Computed by ALOGPS
- logS
-
-4.59
Computed by ALOGPS
- Heavy Atom Count
-
35
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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.