6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-1-benzofuran-3-carboxylic acid

C21H14BrF2N3O3 — CID 156758493

IUPAC6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1coc2cc(-c3cc(NCCc4c(F)cc(Br)cc4F)ncn3)ccc12
InChIInChI=1S/C21H14BrF2N3O3/c22-12-6-16(23)14(17(24)7-12)3-4-25-20-8-18(26-10-27-20)11-1-2-13-15(21(28)29)9-30-19(13)5-11/h1-2,5-10H,3-4H2,(H,28,29)(H,25,26,27)
InChIKeyVUPZZDBHMOKJKC-UHFFFAOYSA-N
MW474.26 g/mol
LogP5.28
Rot. Bonds6

About 6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-1-benzofuran-3-carboxylic acid

6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-1-benzofuran-3-carboxylic acid (PubChem CID 156758493) has the molecular formula C21H14BrF2N3O3 and a molecular weight of 474.26 g/mol. Its IUPAC name is 6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-1-benzofuran-3-carboxylic acid
PubChem CID156758493
Molecular FormulaC21H14BrF2N3O3
Molecular Weight474.26 g/mol
Exact Mass473.02
IUPAC Name6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1coc2cc(-c3cc(NCCc4c(F)cc(Br)cc4F)ncn3)ccc12
InChIInChI=1S/C21H14BrF2N3O3/c22-12-6-16(23)14(17(24)7-12)3-4-25-20-8-18(26-10-27-20)11-1-2-13-15(21(28)29)9-30-19(13)5-11/h1-2,5-10H,3-4H2,(H,28,29)(H,25,26,27)
InChIKeyVUPZZDBHMOKJKC-UHFFFAOYSA-N
XLogP5.28
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.26
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-[2-(2,6-difluoro-4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135381487
4-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-2-(methylamino)benzonitrile
CID 135380652
6-bromo-1-benzofuran-3-carboxylic acid
CID 71743436
2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135380839
5-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxamide
CID 146624171
4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135381418
3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid
CID 82484902
4-[6-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 156758457
N-[3-[[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]amino]propyl]acetamide
CID 160567030
4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
CID 150741481
2-[4-[6-[2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid
CID 156562528
4-[6-[2-(2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-ylsulfanylbenzoic acid
CID 150543276

Frequently Asked Questions

What is the IUPAC name of 6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-1-benzofuran-3-carboxylic acid (CID 156758493) is 6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-1-benzofuran-3-carboxylic acid is O=C(O)c1coc2cc(-c3cc(NCCc4c(F)cc(Br)cc4F)ncn3)ccc12.
What is the InChIKey of 6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-1-benzofuran-3-carboxylic acid?
The InChIKey is VUPZZDBHMOKJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF2N3O3/c22-12-6-16(23)14(17(24)7-12)3-4-25-20-8-18(26-10-27-20)11-1-2-13-15(21(28)29)9-30-19(13)5-11/h1-2,5-10H,3-4H2,(H,28,29)(H,25,26,27).
What are the key properties of 6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-1-benzofuran-3-carboxylic acid?
6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-1-benzofuran-3-carboxylic acid has a molecular weight of 474.26 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 156758493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).