2-cyclobutyloxy-4-[6-[2-(2-fluoro-5-methoxy-1-benzofuran-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid

C26H24FN3O5 — CID 150074563

IUPAC2-cyclobutyloxy-4-[6-[2-(2-fluoro-5-methoxy-1-benzofuran-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCOc1cc2cc(F)oc2cc1CCNc1cc(-c2ccc(C(=O)O)c(OC3CCC3)c2)ncn1
InChIInChI=1S/C26H24FN3O5/c1-33-21-11-17-12-24(27)35-22(17)10-16(21)7-8-28-25-13-20(29-14-30-25)15-5-6-19(26(31)32)23(9-15)34-18-3-2-4-18/h5-6,9-14,18H,2-4,7-8H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyDPZGMYLKDKLLPM-UHFFFAOYSA-N
MW477.49 g/mol
LogP5.32
Rot. Bonds9

About 2-cyclobutyloxy-4-[6-[2-(2-fluoro-5-methoxy-1-benzofuran-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid

2-cyclobutyloxy-4-[6-[2-(2-fluoro-5-methoxy-1-benzofuran-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid (PubChem CID 150074563) has the molecular formula C26H24FN3O5 and a molecular weight of 477.49 g/mol. Its IUPAC name is 2-cyclobutyloxy-4-[6-[2-(2-fluoro-5-methoxy-1-benzofuran-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-cyclobutyloxy-4-[6-[2-(2-fluoro-5-methoxy-1-benzofuran-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid
PubChem CID150074563
Molecular FormulaC26H24FN3O5
Molecular Weight477.49 g/mol
Exact Mass477.17
IUPAC Name2-cyclobutyloxy-4-[6-[2-(2-fluoro-5-methoxy-1-benzofuran-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCOc1cc2cc(F)oc2cc1CCNc1cc(-c2ccc(C(=O)O)c(OC3CCC3)c2)ncn1
InChIInChI=1S/C26H24FN3O5/c1-33-21-11-17-12-24(27)35-22(17)10-16(21)7-8-28-25-13-20(29-14-30-25)15-5-6-19(26(31)32)23(9-15)34-18-3-2-4-18/h5-6,9-14,18H,2-4,7-8H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyDPZGMYLKDKLLPM-UHFFFAOYSA-N
XLogP5.32
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyloxy-4-[6-[2-(2-fluoro-5-methoxy-1-benzofuran-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-cyclobutyloxy-4-[6-[2-(2-fluoro-5-methoxy-1-benzofuran-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid (CID 150074563) is 2-cyclobutyloxy-4-[6-[2-(2-fluoro-5-methoxy-1-benzofuran-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-cyclobutyloxy-4-[6-[2-(2-fluoro-5-methoxy-1-benzofuran-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-cyclobutyloxy-4-[6-[2-(2-fluoro-5-methoxy-1-benzofuran-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid is COc1cc2cc(F)oc2cc1CCNc1cc(-c2ccc(C(=O)O)c(OC3CCC3)c2)ncn1.
What is the InChIKey of 2-cyclobutyloxy-4-[6-[2-(2-fluoro-5-methoxy-1-benzofuran-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The InChIKey is DPZGMYLKDKLLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O5/c1-33-21-11-17-12-24(27)35-22(17)10-16(21)7-8-28-25-13-20(29-14-30-25)15-5-6-19(26(31)32)23(9-15)34-18-3-2-4-18/h5-6,9-14,18H,2-4,7-8H2,1H3,(H,31,32)(H,28,29,30).
What are the key properties of 2-cyclobutyloxy-4-[6-[2-(2-fluoro-5-methoxy-1-benzofuran-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
2-cyclobutyloxy-4-[6-[2-(2-fluoro-5-methoxy-1-benzofuran-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid has a molecular weight of 477.49 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyloxy-4-[6-[2-(2-fluoro-5-methoxy-1-benzofuran-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 150074563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).