2-[[2-[5-(5-fluoro-1-benzofuran-2-yl)-3-pyridinyl]-6-propylpyrimidin-4-yl]amino]-4-methylpentanoic acid

C26H27FN4O3 — CID 22170056

IUPAC2-[[2-[5-(5-fluoro-1-benzofuran-2-yl)-3-pyridinyl]-6-propylpyrimidin-4-yl]amino]-4-methylpentanoic acid
SMILESCCCc1cc(NC(CC(C)C)C(=O)O)nc(-c2cncc(-c3cc4cc(F)ccc4o3)c2)n1
InChIInChI=1S/C26H27FN4O3/c1-4-5-20-12-24(30-21(26(32)33)8-15(2)3)31-25(29-20)18-9-17(13-28-14-18)23-11-16-10-19(27)6-7-22(16)34-23/h6-7,9-15,21H,4-5,8H2,1-3H3,(H,32,33)(H,29,30,31)
InChIKeyVEHWNBYMSVBOOM-UHFFFAOYSA-N
MW462.53 g/mol
LogP5.95
Rot. Bonds9

About 2-[[2-[5-(5-fluoro-1-benzofuran-2-yl)-3-pyridinyl]-6-propylpyrimidin-4-yl]amino]-4-methylpentanoic acid

2-[[2-[5-(5-fluoro-1-benzofuran-2-yl)-3-pyridinyl]-6-propylpyrimidin-4-yl]amino]-4-methylpentanoic acid (PubChem CID 22170056) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-[[2-[5-(5-fluoro-1-benzofuran-2-yl)-3-pyridinyl]-6-propylpyrimidin-4-yl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[5-(5-fluoro-1-benzofuran-2-yl)-3-pyridinyl]-6-propylpyrimidin-4-yl]amino]-4-methylpentanoic acid
PubChem CID22170056
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name2-[[2-[5-(5-fluoro-1-benzofuran-2-yl)-3-pyridinyl]-6-propylpyrimidin-4-yl]amino]-4-methylpentanoic acid
SMILESCCCc1cc(NC(CC(C)C)C(=O)O)nc(-c2cncc(-c3cc4cc(F)ccc4o3)c2)n1
InChIInChI=1S/C26H27FN4O3/c1-4-5-20-12-24(30-21(26(32)33)8-15(2)3)31-25(29-20)18-9-17(13-28-14-18)23-11-16-10-19(27)6-7-22(16)34-23/h6-7,9-15,21H,4-5,8H2,1-3H3,(H,32,33)(H,29,30,31)
InChIKeyVEHWNBYMSVBOOM-UHFFFAOYSA-N
XLogP5.95
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(5-fluoro-1-benzofuran-2-yl)-3-pyridinyl]-6-propylpyrimidin-4-yl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[5-(5-fluoro-1-benzofuran-2-yl)-3-pyridinyl]-6-propylpyrimidin-4-yl]amino]-4-methylpentanoic acid (CID 22170056) is 2-[[2-[5-(5-fluoro-1-benzofuran-2-yl)-3-pyridinyl]-6-propylpyrimidin-4-yl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[5-(5-fluoro-1-benzofuran-2-yl)-3-pyridinyl]-6-propylpyrimidin-4-yl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[5-(5-fluoro-1-benzofuran-2-yl)-3-pyridinyl]-6-propylpyrimidin-4-yl]amino]-4-methylpentanoic acid is CCCc1cc(NC(CC(C)C)C(=O)O)nc(-c2cncc(-c3cc4cc(F)ccc4o3)c2)n1.
What is the InChIKey of 2-[[2-[5-(5-fluoro-1-benzofuran-2-yl)-3-pyridinyl]-6-propylpyrimidin-4-yl]amino]-4-methylpentanoic acid?
The InChIKey is VEHWNBYMSVBOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-4-5-20-12-24(30-21(26(32)33)8-15(2)3)31-25(29-20)18-9-17(13-28-14-18)23-11-16-10-19(27)6-7-22(16)34-23/h6-7,9-15,21H,4-5,8H2,1-3H3,(H,32,33)(H,29,30,31).
What are the key properties of 2-[[2-[5-(5-fluoro-1-benzofuran-2-yl)-3-pyridinyl]-6-propylpyrimidin-4-yl]amino]-4-methylpentanoic acid?
2-[[2-[5-(5-fluoro-1-benzofuran-2-yl)-3-pyridinyl]-6-propylpyrimidin-4-yl]amino]-4-methylpentanoic acid has a molecular weight of 462.53 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-(5-fluoro-1-benzofuran-2-yl)-3-pyridinyl]-6-propylpyrimidin-4-yl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22170056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).