N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine

C28H30ClFN4O4S — CID 5329492

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
SMILESCS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIInChI=1S/C28H30ClFN4O4S/c1-39(35,36)14-12-31-11-2-3-13-37-23-8-9-26-24(17-23)28(33-19-32-26)34-22-7-10-27(25(29)16-22)38-18-20-5-4-6-21(30)15-20/h4-10,15-17,19,31H,2-3,11-14,18H2,1H3,(H,32,33,34)
InChIKeyFUAWEXVTNBAJGV-UHFFFAOYSA-N
MW573.09 g/mol
LogP5.54
Rot. Bonds14

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine (PubChem CID 5329492) has the molecular formula C28H30ClFN4O4S and a molecular weight of 573.09 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
PubChem CID5329492
Molecular FormulaC28H30ClFN4O4S
Molecular Weight573.09 g/mol
Exact Mass572.17
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
SMILESCS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIInChI=1S/C28H30ClFN4O4S/c1-39(35,36)14-12-31-11-2-3-13-37-23-8-9-26-24(17-23)28(33-19-32-26)34-22-7-10-27(25(29)16-22)38-18-20-5-4-6-21(30)15-20/h4-10,15-17,19,31H,2-3,11-14,18H2,1H3,(H,32,33,34)
InChIKeyFUAWEXVTNBAJGV-UHFFFAOYSA-N
XLogP5.54
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.09
LogP ≤ 55.54
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 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine (CID 5329492) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine is CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine?
The InChIKey is FUAWEXVTNBAJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN4O4S/c1-39(35,36)14-12-31-11-2-3-13-37-23-8-9-26-24(17-23)28(33-19-32-26)34-22-7-10-27(25(29)16-22)38-18-20-5-4-6-21(30)15-20/h4-10,15-17,19,31H,2-3,11-14,18H2,1H3,(H,32,33,34).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine has a molecular weight of 573.09 g/mol, XLogP of 5.54, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine is sourced from PubChem (CID 5329492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).