N-(2-phenylethyl)-4-[(1-prop-2-enoyl-4-piperidyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI007975
- Name
- N-(2-phenylethyl)-4-[(1-prop-2-enoyl-4-piperidyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
- Molecular Formula
- C24H28N6O2
- Molecular Weight
- 432.2273741 g/mol
- Structure
-
- IUPAC Name
- N-(2-phenylethyl)-4-[(1-prop-2-enoyl-4-piperidyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
- InChI
- InChI=1S/C24H28N6O2/c1-2-20(31)30-12-9-18(10-13-30)14-26-22-21-19(15-27-23(21)29-16-28-22)24(32)25-11-8-17-6-4-3-5-7-17/h2-7,15-16,18H,1,8-14H2,(H,25,32)(H2,26,27,28,29)
- InChI Key
- RUTNNJITFQNSKJ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)NCCc4ccccc4)c23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
432.2273741 g/mol
Computed by RDKit
- logP
-
2.86
Computed by ALOGPS
- logS
-
-4.38
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
103.01 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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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.