N-[3-[[4-[4-(6-fluoro-3-pyridyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006192
- Name
- N-[3-[[4-[4-(6-fluoro-3-pyridyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
- Molecular Formula
- C23H18FN7O
- Molecular Weight
- 427.1556864 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[4-[4-(6-fluoro-3-pyridyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
- InChI
- InChI=1S/C23H18FN7O/c1-2-21(32)28-18-4-3-5-19(12-18)30-23-27-14-26-22(31-23)29-17-9-6-15(7-10-17)16-8-11-20(24)25-13-16/h2-14H,1H2,(H,28,32)(H2,26,27,29,30,31)
- InChI Key
- RONDIEASJMZRCL-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Nc2ncnc(Nc3ccc(-c4ccc(F)nc4)cc3)n2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
427.1556864 g/mol
Computed by RDKit
- logP
-
4.663
Computed by ALOGPS
- logS
-
-5.922
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
104.72 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.