2-fluoro-4-methyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C22H18F4N6O2 — CID 90331524

IUPAC2-fluoro-4-methyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2cc(C(N)=O)c(F)cc2C)ncc1C(F)(F)F
InChIInChI=1S/C22H18F4N6O2/c1-3-18(33)29-15-6-4-5-7-16(15)30-20-13(22(24,25)26)10-28-21(32-20)31-17-9-12(19(27)34)14(23)8-11(17)2/h3-10H,1H2,2H3,(H2,27,34)(H,29,33)(H2,28,30,31,32)
InChIKeyHJSMIXMMGXOIFS-UHFFFAOYSA-N
MW474.42 g/mol
LogP4.65
Rot. Bonds7

About 2-fluoro-4-methyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

2-fluoro-4-methyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 90331524) has the molecular formula C22H18F4N6O2 and a molecular weight of 474.42 g/mol. Its IUPAC name is 2-fluoro-4-methyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name2-fluoro-4-methyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID90331524
Molecular FormulaC22H18F4N6O2
Molecular Weight474.42 g/mol
Exact Mass474.14
IUPAC Name2-fluoro-4-methyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2cc(C(N)=O)c(F)cc2C)ncc1C(F)(F)F
InChIInChI=1S/C22H18F4N6O2/c1-3-18(33)29-15-6-4-5-7-16(15)30-20-13(22(24,25)26)10-28-21(32-20)31-17-9-12(19(27)34)14(23)8-11(17)2/h3-10H,1H2,2H3,(H2,27,34)(H,29,33)(H2,28,30,31,32)
InChIKeyHJSMIXMMGXOIFS-UHFFFAOYSA-N
XLogP4.65
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[[4-[2-(propanoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 162575974
N-[2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
CID 90331330
N-[5-methyl-2-[[2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90333548
3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
CID 90330684
N-[2-[[2-[(3-methoxy-1-methylpyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
CID 90333838
4-[[5-(dimethylamino)-4-methylpyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 178120166
3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-ethylbenzamide
CID 90330992
N-[2-[[2-[[(1S)-3-(2-hydroxyacetyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118967168
N-[2-[[2-[(3-chloro-6-methoxy-2-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
CID 90331158
4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methoxy-3-methylbenzamide
CID 166149992
ethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145135698
N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-6-fluorophenyl]prop-2-enamide
CID 175900649

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 2-fluoro-4-methyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 90331524) is 2-fluoro-4-methyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 2-fluoro-4-methyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 2-fluoro-4-methyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2cc(C(N)=O)c(F)cc2C)ncc1C(F)(F)F.
What is the InChIKey of 2-fluoro-4-methyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is HJSMIXMMGXOIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N6O2/c1-3-18(33)29-15-6-4-5-7-16(15)30-20-13(22(24,25)26)10-28-21(32-20)31-17-9-12(19(27)34)14(23)8-11(17)2/h3-10H,1H2,2H3,(H2,27,34)(H,29,33)(H2,28,30,31,32).
What are the key properties of 2-fluoro-4-methyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
2-fluoro-4-methyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 474.42 g/mol, XLogP of 4.65, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 90331524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).