6-chloro-7-(2-fluoro-6-hydroxy-phenyl)-1-(2-isopropyl-4-methyl-pyrazol-3-yl)-4-[(2S)-2-methyl-4-prop-2-enoyl-piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
Inhibitor information
- CovInDB Inhibitor
- CI004739
- Name
- 6-chloro-7-(2-fluoro-6-hydroxy-phenyl)-1-(2-isopropyl-4-methyl-pyrazol-3-yl)-4-[(2S)-2-methyl-4-prop-2-enoyl-piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
- Molecular Formula
- C28H29ClFN7O3
- Molecular Weight
- 565.2 g/mol
- Structure
-
- IUPAC Name
- 6-chloro-7-(2-fluoro-6-hydroxy-phenyl)-1-(2-isopropyl-4-methyl-pyrazol-3-yl)-4-[(2S)-2-methyl-4-prop-2-enoyl-piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
- InChI
- InChI=1S/C28H29ClFN7O3/c1-6-22(39)34-10-11-35(17(5)14-34)25-18-12-19(29)24(23-20(30)8-7-9-21(23)38)32-26(18)36(28(40)33-25)27-16(4)13-31-37(27)15(2)3/h6-9,12-13,15,17,38H,1,10-11,14H2,2-5H3/t17-/m0/s1
- InChI Key
- ZUASDZKNIZCHOJ-KRWDZBQOSA-N
- Canonical SMILES
- C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cnn3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
565.2 g/mol
Computed by RDKit
- logP
-
3.45
Computed by ALOGPS
- logS
-
-4.13
Computed by ALOGPS
- Heavy Atom Count
-
40
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
109.38 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.