1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one

C21H16F4N4O2 — CID 59174306

IUPAC1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1
InChIInChI=1S/C21H16F4N4O2/c1-12(2)18(30)13-5-3-6-14(9-13)27-19-17(22)11-26-20(29-19)28-15-7-4-8-16(10-15)31-21(23,24)25/h3-11H,1H2,2H3,(H2,26,27,28,29)
InChIKeyYQEJTFBEHMVKDF-UHFFFAOYSA-N
MW432.38 g/mol
LogP5.76
Rot. Bonds7

About 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one

1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one (PubChem CID 59174306) has the molecular formula C21H16F4N4O2 and a molecular weight of 432.38 g/mol. Its IUPAC name is 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one
PubChem CID59174306
Molecular FormulaC21H16F4N4O2
Molecular Weight432.38 g/mol
Exact Mass432.12
IUPAC Name1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1
InChIInChI=1S/C21H16F4N4O2/c1-12(2)18(30)13-5-3-6-14(9-13)27-19-17(22)11-26-20(29-19)28-15-7-4-8-16(10-15)31-21(23,24)25/h3-11H,1H2,2H3,(H2,26,27,28,29)
InChIKeyYQEJTFBEHMVKDF-UHFFFAOYSA-N
XLogP5.76
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one (CID 59174306) is 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one is C=C(C)C(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1.
What is the InChIKey of 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one?
The InChIKey is YQEJTFBEHMVKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O2/c1-12(2)18(30)13-5-3-6-14(9-13)27-19-17(22)11-26-20(29-19)28-15-7-4-8-16(10-15)31-21(23,24)25/h3-11H,1H2,2H3,(H2,26,27,28,29).
What are the key properties of 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one?
1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one has a molecular weight of 432.38 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 59174306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).