4-[6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide

C26H21N5O4 — CID 121273677

IUPAC4-[6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide
SMILESCOCC#CC(=O)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4nccc(C)n4)cc3)c2c1
InChIInChI=1S/C26H21N5O4/c1-17-11-13-28-26(29-17)31-25(33)18-5-8-20(9-6-18)35-23-12-14-27-22-10-7-19(16-21(22)23)30-24(32)4-3-15-34-2/h5-14,16H,15H2,1-2H3,(H,30,32)(H,28,29,31,33)
InChIKeyGLAIYKBHKOFZDQ-UHFFFAOYSA-N
MW467.49 g/mol
LogP3.97
Rot. Bonds6

About 4-[6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide

4-[6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide (PubChem CID 121273677) has the molecular formula C26H21N5O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is 4-[6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide.

Molecular Properties

Compound Name4-[6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide
PubChem CID121273677
Molecular FormulaC26H21N5O4
Molecular Weight467.49 g/mol
Exact Mass467.16
IUPAC Name4-[6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide
SMILESCOCC#CC(=O)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4nccc(C)n4)cc3)c2c1
InChIInChI=1S/C26H21N5O4/c1-17-11-13-28-26(29-17)31-25(33)18-5-8-20(9-6-18)35-23-12-14-27-22-10-7-19(16-21(22)23)30-24(32)4-3-15-34-2/h5-14,16H,15H2,1-2H3,(H,30,32)(H,28,29,31,33)
InChIKeyGLAIYKBHKOFZDQ-UHFFFAOYSA-N
XLogP3.97
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide?
The IUPAC name of 4-[6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide (CID 121273677) is 4-[6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide.
What is the SMILES notation for 4-[6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide?
The canonical SMILES for 4-[6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide is COCC#CC(=O)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4nccc(C)n4)cc3)c2c1.
What is the InChIKey of 4-[6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide?
The InChIKey is GLAIYKBHKOFZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O4/c1-17-11-13-28-26(29-17)31-25(33)18-5-8-20(9-6-18)35-23-12-14-27-22-10-7-19(16-21(22)23)30-24(32)4-3-15-34-2/h5-14,16H,15H2,1-2H3,(H,30,32)(H,28,29,31,33).
What are the key properties of 4-[6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide?
4-[6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide has a molecular weight of 467.49 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide is sourced from PubChem (CID 121273677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).