2-(2-ethylpentoxy)-5-[2-[[5-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile

C25H28N4O2 — CID 130241731

IUPAC2-(2-ethylpentoxy)-5-[2-[[5-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile
SMILESCCCC(CC)COc1ccc(-c2ccnc(Nc3ccc(CO)cn3)c2)cc1C#N
InChIInChI=1S/C25H28N4O2/c1-3-5-18(4-2)17-31-23-8-7-20(12-22(23)14-26)21-10-11-27-25(13-21)29-24-9-6-19(16-30)15-28-24/h6-13,15,18,30H,3-5,16-17H2,1-2H3,(H,27,28,29)
InChIKeyCYPSUVMNZIELFQ-UHFFFAOYSA-N
MW416.53 g/mol
LogP5.46
Rot. Bonds10

About 2-(2-ethylpentoxy)-5-[2-[[5-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile

2-(2-ethylpentoxy)-5-[2-[[5-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile (PubChem CID 130241731) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-(2-ethylpentoxy)-5-[2-[[5-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-(2-ethylpentoxy)-5-[2-[[5-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile
PubChem CID130241731
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name2-(2-ethylpentoxy)-5-[2-[[5-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile
SMILESCCCC(CC)COc1ccc(-c2ccnc(Nc3ccc(CO)cn3)c2)cc1C#N
InChIInChI=1S/C25H28N4O2/c1-3-5-18(4-2)17-31-23-8-7-20(12-22(23)14-26)21-10-11-27-25(13-21)29-24-9-6-19(16-30)15-28-24/h6-13,15,18,30H,3-5,16-17H2,1-2H3,(H,27,28,29)
InChIKeyCYPSUVMNZIELFQ-UHFFFAOYSA-N
XLogP5.46
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylpentoxy)-5-[2-[[5-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile?
The IUPAC name of 2-(2-ethylpentoxy)-5-[2-[[5-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile (CID 130241731) is 2-(2-ethylpentoxy)-5-[2-[[5-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile.
What is the SMILES notation for 2-(2-ethylpentoxy)-5-[2-[[5-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile?
The canonical SMILES for 2-(2-ethylpentoxy)-5-[2-[[5-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile is CCCC(CC)COc1ccc(-c2ccnc(Nc3ccc(CO)cn3)c2)cc1C#N.
What is the InChIKey of 2-(2-ethylpentoxy)-5-[2-[[5-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile?
The InChIKey is CYPSUVMNZIELFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-3-5-18(4-2)17-31-23-8-7-20(12-22(23)14-26)21-10-11-27-25(13-21)29-24-9-6-19(16-30)15-28-24/h6-13,15,18,30H,3-5,16-17H2,1-2H3,(H,27,28,29).
What are the key properties of 2-(2-ethylpentoxy)-5-[2-[[5-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile?
2-(2-ethylpentoxy)-5-[2-[[5-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile has a molecular weight of 416.53 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylpentoxy)-5-[2-[[5-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 130241731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).