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

C21H24ClFN4O3S — CID 5329490

IUPACN-(3-chloro-4-fluorophenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
SMILESCS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C21H24ClFN4O3S/c1-31(28,29)11-9-24-8-2-3-10-30-16-5-7-20-17(13-16)21(26-14-25-20)27-15-4-6-19(23)18(22)12-15/h4-7,12-14,24H,2-3,8-11H2,1H3,(H,25,26,27)
InChIKeySPEQBPSZWOMRLO-UHFFFAOYSA-N
MW466.97 g/mol
LogP3.96
Rot. Bonds11

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

N-(3-chloro-4-fluorophenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine (PubChem CID 5329490) has the molecular formula C21H24ClFN4O3S and a molecular weight of 466.97 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
PubChem CID5329490
Molecular FormulaC21H24ClFN4O3S
Molecular Weight466.97 g/mol
Exact Mass466.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
SMILESCS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C21H24ClFN4O3S/c1-31(28,29)11-9-24-8-2-3-10-30-16-5-7-20-17(13-16)21(26-14-25-20)27-15-4-6-19(23)18(22)12-15/h4-7,12-14,24H,2-3,8-11H2,1H3,(H,25,26,27)
InChIKeySPEQBPSZWOMRLO-UHFFFAOYSA-N
XLogP3.96
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(3-chloro-4-fluorophenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Gefitinib
CID 123631
6-methoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 5329484
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(2-methoxyethoxy)quinazolin-4-amine
CID 5329011
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine
CID 5329047
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine
CID 5329480
N-{4-[(4-{[4-(benzyloxy)phenyl]amino}quinazolin-6-yl)oxy]butyl}-2,2,2-trifluoro-N-(2-methanesulfonylethyl)acetamide
CID 5329482
N-[4-(benzyloxy)phenyl]-6-{4-[(2-methanesulfonylethyl)amino]butoxy}quinazolin-4-amine
CID 5329483
N-[4-(benzyloxy)phenyl]-6-{3-[(2-methanesulfonylethyl)amino]propoxy}quinazolin-4-amine
CID 5329486
N-[4-(benzyloxy)phenyl]-6-{3-[(2-methanesulfonylethyl)(methyl)amino]propoxy}quinazolin-4-amine
CID 5329487
N-[4-(benzenesulfonyl)phenyl]-6-{4-[(2-methanesulfonylethyl)amino]butoxy}quinazolin-4-amine
CID 5329491
N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-{4-[(2-methanesulfonylethyl)amino]butoxy}quinazolin-4-amine
CID 5329492
N-{1-[(3-fluorophenyl)methyl]-1H-indazol-5-yl}-6-{4-[(2-methanesulfonylethyl)amino]butoxy}quinazolin-4-amine
CID 5329493

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine (CID 5329490) is N-(3-chloro-4-fluorophenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine is CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine?
The InChIKey is SPEQBPSZWOMRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O3S/c1-31(28,29)11-9-24-8-2-3-10-30-16-5-7-20-17(13-16)21(26-14-25-20)27-15-4-6-19(23)18(22)12-15/h4-7,12-14,24H,2-3,8-11H2,1H3,(H,25,26,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine has a molecular weight of 466.97 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine is sourced from PubChem (CID 5329490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).