6-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine

C28H32N4O4S — CID 5329487

IUPAC6-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
SMILESCN(CCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1)CCS(C)(=O)=O
InChIInChI=1S/C28H32N4O4S/c1-32(16-18-37(2,33)34)15-6-17-35-25-13-14-27-26(19-25)28(30-21-29-27)31-23-9-11-24(12-10-23)36-20-22-7-4-3-5-8-22/h3-5,7-14,19,21H,6,15-18,20H2,1-2H3,(H,29,30,31)
InChIKeyXOQKZEMXCAEBHU-UHFFFAOYSA-N
MW520.66 g/mol
LogP4.70
Rot. Bonds13

About 6-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine

6-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine (PubChem CID 5329487) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is 6-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
PubChem CID5329487
Molecular FormulaC28H32N4O4S
Molecular Weight520.66 g/mol
Exact Mass520.21
IUPAC Name6-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
SMILESCN(CCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1)CCS(C)(=O)=O
InChIInChI=1S/C28H32N4O4S/c1-32(16-18-37(2,33)34)15-6-17-35-25-13-14-27-26(19-25)28(30-21-29-27)31-23-9-11-24(12-10-23)36-20-22-7-4-3-5-8-22/h3-5,7-14,19,21H,6,15-18,20H2,1-2H3,(H,29,30,31)
InChIKeyXOQKZEMXCAEBHU-UHFFFAOYSA-N
XLogP4.70
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 54.70
H-Bond Donors ≤ 51
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-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
The IUPAC name of 6-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine (CID 5329487) is 6-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine.
What is the SMILES notation for 6-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
The canonical SMILES for 6-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine is CN(CCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1)CCS(C)(=O)=O.
What is the InChIKey of 6-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
The InChIKey is XOQKZEMXCAEBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-32(16-18-37(2,33)34)15-6-17-35-25-13-14-27-26(19-25)28(30-21-29-27)31-23-9-11-24(12-10-23)36-20-22-7-4-3-5-8-22/h3-5,7-14,19,21H,6,15-18,20H2,1-2H3,(H,29,30,31).
What are the key properties of 6-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
6-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine has a molecular weight of 520.66 g/mol, XLogP of 4.70, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 5329487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).