6-[4-(2-methylsulfonylethylamino)butoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine

C28H32N4O4S — CID 5329483

IUPAC6-[4-(2-methylsulfonylethylamino)butoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
SMILESCS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
InChIInChI=1S/C28H32N4O4S/c1-37(33,34)18-16-29-15-5-6-17-35-25-13-14-27-26(19-25)28(31-21-30-27)32-23-9-11-24(12-10-23)36-20-22-7-3-2-4-8-22/h2-4,7-14,19,21,29H,5-6,15-18,20H2,1H3,(H,30,31,32)
InChIKeyYNAWKCAJCGIVQB-UHFFFAOYSA-N
MW520.66 g/mol
LogP4.75
Rot. Bonds14

About 6-[4-(2-methylsulfonylethylamino)butoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine

6-[4-(2-methylsulfonylethylamino)butoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine (PubChem CID 5329483) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is 6-[4-(2-methylsulfonylethylamino)butoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-[4-(2-methylsulfonylethylamino)butoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
PubChem CID5329483
Molecular FormulaC28H32N4O4S
Molecular Weight520.66 g/mol
Exact Mass520.21
IUPAC Name6-[4-(2-methylsulfonylethylamino)butoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
SMILESCS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
InChIInChI=1S/C28H32N4O4S/c1-37(33,34)18-16-29-15-5-6-17-35-25-13-14-27-26(19-25)28(31-21-30-27)32-23-9-11-24(12-10-23)36-20-22-7-3-2-4-8-22/h2-4,7-14,19,21,29H,5-6,15-18,20H2,1H3,(H,30,31,32)
InChIKeyYNAWKCAJCGIVQB-UHFFFAOYSA-N
XLogP4.75
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 54.75
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 6-[4-(2-methylsulfonylethylamino)butoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
The IUPAC name of 6-[4-(2-methylsulfonylethylamino)butoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine (CID 5329483) is 6-[4-(2-methylsulfonylethylamino)butoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine.
What is the SMILES notation for 6-[4-(2-methylsulfonylethylamino)butoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
The canonical SMILES for 6-[4-(2-methylsulfonylethylamino)butoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine is CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1.
What is the InChIKey of 6-[4-(2-methylsulfonylethylamino)butoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
The InChIKey is YNAWKCAJCGIVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-37(33,34)18-16-29-15-5-6-17-35-25-13-14-27-26(19-25)28(31-21-30-27)32-23-9-11-24(12-10-23)36-20-22-7-3-2-4-8-22/h2-4,7-14,19,21,29H,5-6,15-18,20H2,1H3,(H,30,31,32).
What are the key properties of 6-[4-(2-methylsulfonylethylamino)butoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
6-[4-(2-methylsulfonylethylamino)butoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine has a molecular weight of 520.66 g/mol, XLogP of 4.75, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methylsulfonylethylamino)butoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 5329483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).