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

C22H18F4N4O2 — CID 59174660

IUPAC1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1
InChIInChI=1S/C22H18F4N4O2/c1-13(2)9-19(31)14-5-3-6-15(10-14)28-20-18(23)12-27-21(30-20)29-16-7-4-8-17(11-16)32-22(24,25)26/h3-12H,1-2H3,(H2,27,28,29,30)
InChIKeyOWCGPBJBQAEYBA-UHFFFAOYSA-N
MW446.40 g/mol
LogP6.15
Rot. Bonds7

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

1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one (PubChem CID 59174660) has the molecular formula C22H18F4N4O2 and a molecular weight of 446.40 g/mol. Its IUPAC name is 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
PubChem CID59174660
Molecular FormulaC22H18F4N4O2
Molecular Weight446.40 g/mol
Exact Mass446.14
IUPAC Name1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1
InChIInChI=1S/C22H18F4N4O2/c1-13(2)9-19(31)14-5-3-6-15(10-14)28-20-18(23)12-27-21(30-20)29-16-7-4-8-17(11-16)32-22(24,25)26/h3-12H,1-2H3,(H2,27,28,29,30)
InChIKeyOWCGPBJBQAEYBA-UHFFFAOYSA-N
XLogP6.15
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.40
LogP ≤ 56.15
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]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one (CID 59174660) is 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one is CC(C)=CC(=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]-3-methylbut-2-en-1-one?
The InChIKey is OWCGPBJBQAEYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O2/c1-13(2)9-19(31)14-5-3-6-15(10-14)28-20-18(23)12-27-21(30-20)29-16-7-4-8-17(11-16)32-22(24,25)26/h3-12H,1-2H3,(H2,27,28,29,30).
What are the key properties of 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one?
1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one has a molecular weight of 446.40 g/mol, XLogP of 6.15, 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]-3-methylbut-2-en-1-one is sourced from PubChem (CID 59174660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).