1-[4-[[5-[6-(methylamino)-2-pyridyl]-2-(4-morpholinoanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI005351
- Name
- 1-[4-[[5-[6-(methylamino)-2-pyridyl]-2-(4-morpholinoanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C30H34N8O3
- Molecular Weight
- 554.2753869 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[[5-[6-(methylamino)-2-pyridyl]-2-(4-morpholinoanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C30H34N8O3/c1-3-26(39)38-13-11-22(12-14-38)41-29-27-23(24-5-4-6-25(31-2)34-24)19-32-28(27)35-30(36-29)33-20-7-9-21(10-8-20)37-15-17-40-18-16-37/h3-10,19,22H,1,11-18H2,2H3,(H,31,34)(H2,32,33,35,36)
- InChI Key
- DYSBYULQVUKOBU-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4cccc(NC)n4)c23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
554.2753869 g/mol
Computed by RDKit
- logP
-
4.971
Computed by ALOGPS
- logS
-
-6.772
Computed by ALOGPS
- Heavy Atom Count
-
41
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
120.53 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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selectivity
| Target | Activity Type | Relation | Value | Unit | 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.