N-[(3S)-1-[9-isopropyl-6-[4-(4-methylpiperazin-1-yl)anilino]purin-2-yl]pyrrolidin-3-yl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI004261
- Name
- N-[(3S)-1-[9-isopropyl-6-[4-(4-methylpiperazin-1-yl)anilino]purin-2-yl]pyrrolidin-3-yl]prop-2-enamide
- Molecular Formula
- C26H35N9O
- Molecular Weight
- 489.3 g/mol
- Structure
-
- IUPAC Name
- N-[(3S)-1-[9-isopropyl-6-[4-(4-methylpiperazin-1-yl)anilino]purin-2-yl]pyrrolidin-3-yl]prop-2-enamide
- InChI
- InChI=1S/C26H35N9O/c1-5-22(36)28-20-10-11-34(16-20)26-30-24(23-25(31-26)35(17-27-23)18(2)3)29-19-6-8-21(9-7-19)33-14-12-32(4)13-15-33/h5-9,17-18,20H,1,10-16H2,2-4H3,(H,28,36)(H,29,30,31)/t20-/m0/s1
- InChI Key
- YANMAYXRYFBUGD-FQEVSTJZSA-N
- Canonical SMILES
- C=CC(=O)N[C@H]1CCN(c2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3ncn(C(C)C)c3n2)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
489.3 g/mol
Computed by RDKit
- logP
-
3.55
Computed by ALOGPS
- logS
-
-3.18
Computed by ALOGPS
- Heavy Atom Count
-
36
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
94.45 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.