N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C20H15F4N5O2 — CID 59174451

IUPACN-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1
InChIInChI=1S/C20H15F4N5O2/c1-2-17(30)26-12-5-3-6-13(9-12)27-18-16(21)11-25-19(29-18)28-14-7-4-8-15(10-14)31-20(22,23)24/h2-11H,1H2,(H,26,30)(H2,25,27,28,29)
InChIKeyWBSUDFJWEDXFTH-UHFFFAOYSA-N
MW433.37 g/mol
LogP5.13
Rot. Bonds7

About N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 59174451) has the molecular formula C20H15F4N5O2 and a molecular weight of 433.37 g/mol. Its IUPAC name is N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID59174451
Molecular FormulaC20H15F4N5O2
Molecular Weight433.37 g/mol
Exact Mass433.12
IUPAC NameN-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1
InChIInChI=1S/C20H15F4N5O2/c1-2-17(30)26-12-5-3-6-13(9-12)27-18-16(21)11-25-19(29-18)28-14-7-4-8-15(10-14)31-20(22,23)24/h2-11H,1H2,(H,26,30)(H2,25,27,28,29)
InChIKeyWBSUDFJWEDXFTH-UHFFFAOYSA-N
XLogP5.13
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.37
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 129028251
N-[3-[[2-[4-(2,2-dideuterio-2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609775
N-[3-[[2-[4-chloro-3-(2-hydroxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 143919301
N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 59504910
N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174624
N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174819
N-[3-[[2-[4-(1-bicyclo[2.2.2]octanylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;molecular nitrogen
CID 159555595
N-[3-[[2-[4-[(1,2-dimethyl-2H-pyridin-4-yl)oxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 141446053
2-amino-1-[4-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-en-1-ol
CID 89127958
N-[3-[[2-[4-[[1-(2-aminoethyl)cyclohexyl]methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 129028244
[3-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl-methyl-oxo-λ6-sulfanylidene]tungsten
CID 140882562
[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 158596740

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 59174451) is N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1.
What is the InChIKey of N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is WBSUDFJWEDXFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N5O2/c1-2-17(30)26-12-5-3-6-13(9-12)27-18-16(21)11-25-19(29-18)28-14-7-4-8-15(10-14)31-20(22,23)24/h2-11H,1H2,(H,26,30)(H2,25,27,28,29).
What are the key properties of N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 433.37 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 59174451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).