N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-pyrimidin-2-yl)amino]-2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003518
- Name
- N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-pyrimidin-2-yl)amino]-2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-phenyl]prop-2-enamide
- Molecular Formula
- C26H27ClN8O2
- Molecular Weight
- 518.19 g/mol
- Structure
-
- IUPAC Name
- N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-pyrimidin-2-yl)amino]-2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-phenyl]prop-2-enamide
- InChI
- InChI=1S/C26H27ClN8O2/c1-5-24(36)30-19-10-20(23(37-4)11-22(19)34-14-16(15-34)33(2)3)31-26-28-13-18(27)25(32-26)17-12-29-35-9-7-6-8-21(17)35/h5-13,16H,1,14-15H2,2-4H3,(H,30,36)(H,28,31,32)
- InChI Key
- RFZOHHKCEHQQBE-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC(N(C)C)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
518.19 g/mol
Computed by RDKit
- logP
-
3.76
Computed by ALOGPS
- logS
-
-4.5
Computed by ALOGPS
- Heavy Atom Count
-
37
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
-
8
Computed by RDKit
- Topological Polar Surface Area
-
99.92 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.