N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine

C28H30ClFN4O4S — CID 54027393

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
SMILESCS(=O)(=O)CCNCCCCOc1ccc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2c1
InChIInChI=1S/C28H30ClFN4O4S/c1-39(35,36)14-12-31-11-2-3-13-37-23-8-9-24-26(17-23)32-19-33-28(24)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)
InChIKeyLDDXZDJDPOPRGI-UHFFFAOYSA-N
MW573.09 g/mol
LogP5.54
Rot. Bonds14

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine (PubChem CID 54027393) 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]-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
PubChem CID54027393
Molecular FormulaC28H30ClFN4O4S
Molecular Weight573.09 g/mol
Exact Mass572.17
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
SMILESCS(=O)(=O)CCNCCCCOc1ccc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2c1
InChIInChI=1S/C28H30ClFN4O4S/c1-39(35,36)14-12-31-11-2-3-13-37-23-8-9-24-26(17-23)32-19-33-28(24)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)
InChIKeyLDDXZDJDPOPRGI-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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Related Compounds

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-methylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
CID 68874680
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1H-pyrrol-2-yl]quinazolin-4-amine
CID 25176913
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-methylsulfonylethylamino)ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine
CID 68873773
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[1-(2-methylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine
CID 22017842
5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-7-yl]oxy-N-hydroxypentanamide
CID 24945604
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
CID 5329493
acetic acid;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
CID 71584952
3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(2-methylsulfonylethylamino)acetyl]amino]propanamide
CID 69463237
benzenesulfonic acid;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
CID 71300928
7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyheptanal
CID 143645773
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-3H-furan-2-yl]-7-fluoroquinazolin-4-amine
CID 68876289
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-methylsulfonylphenyl)quinazolin-4-amine
CID 71662570

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine (CID 54027393) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine is CS(=O)(=O)CCNCCCCOc1ccc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2c1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine?
The InChIKey is LDDXZDJDPOPRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN4O4S/c1-39(35,36)14-12-31-11-2-3-13-37-23-8-9-24-26(17-23)32-19-33-28(24)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]-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[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]-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine is sourced from PubChem (CID 54027393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).