7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine

C28H26N4O4S — CID 44532500

IUPAC7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine
SMILESCS(=O)(=O)CCNCc1ccc(-c2ccc3c(Nc4ccc(Oc5ccccn5)cc4)ccnc3c2)o1
InChIInChI=1S/C28H26N4O4S/c1-37(33,34)17-16-29-19-23-10-12-27(35-23)20-5-11-24-25(13-15-30-26(24)18-20)32-21-6-8-22(9-7-21)36-28-4-2-3-14-31-28/h2-15,18,29H,16-17,19H2,1H3,(H,30,32)
InChIKeyMBBGXAYUQXIQGL-UHFFFAOYSA-N
MW514.61 g/mol
LogP5.56
Rot. Bonds10

About 7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine

7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine (PubChem CID 44532500) has the molecular formula C28H26N4O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is 7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine.

Molecular Properties

Compound Name7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine
PubChem CID44532500
Molecular FormulaC28H26N4O4S
Molecular Weight514.61 g/mol
Exact Mass514.17
IUPAC Name7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine
SMILESCS(=O)(=O)CCNCc1ccc(-c2ccc3c(Nc4ccc(Oc5ccccn5)cc4)ccnc3c2)o1
InChIInChI=1S/C28H26N4O4S/c1-37(33,34)17-16-29-19-23-10-12-27(35-23)20-5-11-24-25(13-15-30-26(24)18-20)32-21-6-8-22(9-7-21)36-28-4-2-3-14-31-28/h2-15,18,29H,16-17,19H2,1H3,(H,30,32)
InChIKeyMBBGXAYUQXIQGL-UHFFFAOYSA-N
XLogP5.56
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine?
The IUPAC name of 7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine (CID 44532500) is 7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine.
What is the SMILES notation for 7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine?
The canonical SMILES for 7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine is CS(=O)(=O)CCNCc1ccc(-c2ccc3c(Nc4ccc(Oc5ccccn5)cc4)ccnc3c2)o1.
What is the InChIKey of 7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine?
The InChIKey is MBBGXAYUQXIQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4S/c1-37(33,34)17-16-29-19-23-10-12-27(35-23)20-5-11-24-25(13-15-30-26(24)18-20)32-21-6-8-22(9-7-21)36-28-4-2-3-14-31-28/h2-15,18,29H,16-17,19H2,1H3,(H,30,32).
What are the key properties of 7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine?
7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine has a molecular weight of 514.61 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine is sourced from PubChem (CID 44532500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).