(E)-N-[4-[4-(2-pyridylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-yl-but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003700
- Name
- (E)-N-[4-[4-(2-pyridylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-yl-but-2-enamide
- Molecular Formula
- C27H27N7O
- Molecular Weight
- 465.23 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[4-[4-(2-pyridylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-yl-but-2-enamide
- InChI
- InChI=1S/C27H27N7O/c35-26(7-5-15-34-13-3-4-14-34)33-25-17-23-24(18-29-25)30-19-31-27(23)32-21-10-8-20(9-11-21)16-22-6-1-2-12-28-22/h1-2,5-12,17-19H,3-4,13-16H2,(H,29,33,35)(H,30,31,32)/b7-5+
- InChI Key
- JLWZRGNJHZVVKD-FNORWQNLSA-N
- Canonical SMILES
- O=C(/C=C/CN1CCCC1)Nc1cc2c(Nc3ccc(Cc4ccccn4)cc3)ncnc2cn1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
465.23 g/mol
Computed by RDKit
- logP
-
3.84
Computed by ALOGPS
- logS
-
-4.88
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
95.93 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.