6-[3-(2-methylsulfonylethylamino)propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine

C27H30N4O4S — CID 5329486

IUPAC6-[3-(2-methylsulfonylethylamino)propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
SMILESCS(=O)(=O)CCNCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
InChIInChI=1S/C27H30N4O4S/c1-36(32,33)17-15-28-14-5-16-34-24-12-13-26-25(18-24)27(30-20-29-26)31-22-8-10-23(11-9-22)35-19-21-6-3-2-4-7-21/h2-4,6-13,18,20,28H,5,14-17,19H2,1H3,(H,29,30,31)
InChIKeyPFBNCPMUCGZALP-UHFFFAOYSA-N
MW506.63 g/mol
LogP4.36
Rot. Bonds13

About 6-[3-(2-methylsulfonylethylamino)propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine

6-[3-(2-methylsulfonylethylamino)propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine (PubChem CID 5329486) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is 6-[3-(2-methylsulfonylethylamino)propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-[3-(2-methylsulfonylethylamino)propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
PubChem CID5329486
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC Name6-[3-(2-methylsulfonylethylamino)propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
SMILESCS(=O)(=O)CCNCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
InChIInChI=1S/C27H30N4O4S/c1-36(32,33)17-15-28-14-5-16-34-24-12-13-26-25(18-24)27(30-20-29-26)31-22-8-10-23(11-9-22)35-19-21-6-3-2-4-7-21/h2-4,6-13,18,20,28H,5,14-17,19H2,1H3,(H,29,30,31)
InChIKeyPFBNCPMUCGZALP-UHFFFAOYSA-N
XLogP4.36
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 54.36
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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Related Compounds

N-(1-benzylindazol-5-yl)-6-[2-(2-methylsulfonylethylamino)ethoxy]quinazolin-4-amine
CID 67564900
N-(2-methylsulfonylethyl)-5-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]furan-2-carboxamide
CID 54184667
N-(4-phenylmethoxyphenyl)-6-(2,2,2-trifluoroethoxy)quinazolin-4-amine
CID 56981677
6-methylsulfanyl-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 57260574
6-fluoro-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 54550318
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
CID 5329493
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
CID 54027393
N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine
CID 68873709
N-[4-(benzenesulfonyl)phenyl]-6-[3-(2-methylsulfonylethylamino)propyl]pyrido[3,4-d]pyrimidin-4-amine
CID 67565911
2-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enoic acid
CID 18535943
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355
4-phenylmethoxyaniline;N-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide
CID 18535778

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-methylsulfonylethylamino)propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
The IUPAC name of 6-[3-(2-methylsulfonylethylamino)propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine (CID 5329486) is 6-[3-(2-methylsulfonylethylamino)propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine.
What is the SMILES notation for 6-[3-(2-methylsulfonylethylamino)propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
The canonical SMILES for 6-[3-(2-methylsulfonylethylamino)propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine is CS(=O)(=O)CCNCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1.
What is the InChIKey of 6-[3-(2-methylsulfonylethylamino)propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
The InChIKey is PFBNCPMUCGZALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-36(32,33)17-15-28-14-5-16-34-24-12-13-26-25(18-24)27(30-20-29-26)31-22-8-10-23(11-9-22)35-19-21-6-3-2-4-7-21/h2-4,6-13,18,20,28H,5,14-17,19H2,1H3,(H,29,30,31).
What are the key properties of 6-[3-(2-methylsulfonylethylamino)propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
6-[3-(2-methylsulfonylethylamino)propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine has a molecular weight of 506.63 g/mol, XLogP of 4.36, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-methylsulfonylethylamino)propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 5329486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).