2-[N-[5-[(7-fluoroquinazolin-4-yl)amino]pentyl]-4-methylsulfonylanilino]ethanol

C22H27FN4O3S — CID 171058140

IUPAC2-[N-[5-[(7-fluoroquinazolin-4-yl)amino]pentyl]-4-methylsulfonylanilino]ethanol
SMILESCS(=O)(=O)c1ccc(N(CCO)CCCCCNc2ncnc3cc(F)ccc23)cc1
InChIInChI=1S/C22H27FN4O3S/c1-31(29,30)19-8-6-18(7-9-19)27(13-14-28)12-4-2-3-11-24-22-20-10-5-17(23)15-21(20)25-16-26-22/h5-10,15-16,28H,2-4,11-14H2,1H3,(H,24,25,26)
InChIKeyPWTCMVILUFXNEI-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.25
Rot. Bonds11

About 2-[N-[5-[(7-fluoroquinazolin-4-yl)amino]pentyl]-4-methylsulfonylanilino]ethanol

2-[N-[5-[(7-fluoroquinazolin-4-yl)amino]pentyl]-4-methylsulfonylanilino]ethanol (PubChem CID 171058140) has the molecular formula C22H27FN4O3S and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[N-[5-[(7-fluoroquinazolin-4-yl)amino]pentyl]-4-methylsulfonylanilino]ethanol.

Molecular Properties

Compound Name2-[N-[5-[(7-fluoroquinazolin-4-yl)amino]pentyl]-4-methylsulfonylanilino]ethanol
PubChem CID171058140
Molecular FormulaC22H27FN4O3S
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC Name2-[N-[5-[(7-fluoroquinazolin-4-yl)amino]pentyl]-4-methylsulfonylanilino]ethanol
SMILESCS(=O)(=O)c1ccc(N(CCO)CCCCCNc2ncnc3cc(F)ccc23)cc1
InChIInChI=1S/C22H27FN4O3S/c1-31(29,30)19-8-6-18(7-9-19)27(13-14-28)12-4-2-3-11-24-22-20-10-5-17(23)15-21(20)25-16-26-22/h5-10,15-16,28H,2-4,11-14H2,1H3,(H,24,25,26)
InChIKeyPWTCMVILUFXNEI-UHFFFAOYSA-N
XLogP3.25
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-6-[[(1S)-1-(6-fluoro-4-methylsulfonyl-3-phenylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 49872927
N-[(3-Aminooxetan-3-yl)methyl]-2-(1,1-dioxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)quinazolin-4-amine
CID 86691407
N,N-dimethyl-N''-(2-{(E)-2-[4-(methylsulfonyl)phenyl]vinyl}quinazolin-4-yl)ethane-1,2-diamine
CID 121453126
2-[[2-(4-Fluoroanilino)quinazolin-4-yl]amino]ethanol
CID 2142797
2-[[2-(2-Methylanilino)quinazolin-4-yl]amino]ethanol
CID 2142799
N-[4-(dimethylsulfamoyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide
CID 2607891
N-[3-[4-(2-methoxyethylamino)quinazolin-2-yl]phenyl]methanesulfonamide
CID 3232925
N-[4-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylmethyl]phenyl]quinazolin-4-amine
CID 9909985
2-[[2-(4-Fluoroanilino)quinazolin-4-yl]amino]ethanol;hydrochloride
CID 16798777
N-propan-2-yl-3-[(quinazolin-4-ylamino)methyl]benzenesulfonamide
CID 39165458
2-(5-(4-(4-(Methylsulfonyl)benzylamino)phenyl)-2-amino-6-ethylpyrimidin-4-ylamino)ethanol
CID 44409762
4-amino-6-[[(1S)-1-[6-fluoro-4-(2-hydroxyethylsulfinyl)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118729946

Frequently Asked Questions

What is the IUPAC name of 2-[N-[5-[(7-fluoroquinazolin-4-yl)amino]pentyl]-4-methylsulfonylanilino]ethanol?
The IUPAC name of 2-[N-[5-[(7-fluoroquinazolin-4-yl)amino]pentyl]-4-methylsulfonylanilino]ethanol (CID 171058140) is 2-[N-[5-[(7-fluoroquinazolin-4-yl)amino]pentyl]-4-methylsulfonylanilino]ethanol.
What is the SMILES notation for 2-[N-[5-[(7-fluoroquinazolin-4-yl)amino]pentyl]-4-methylsulfonylanilino]ethanol?
The canonical SMILES for 2-[N-[5-[(7-fluoroquinazolin-4-yl)amino]pentyl]-4-methylsulfonylanilino]ethanol is CS(=O)(=O)c1ccc(N(CCO)CCCCCNc2ncnc3cc(F)ccc23)cc1.
What is the InChIKey of 2-[N-[5-[(7-fluoroquinazolin-4-yl)amino]pentyl]-4-methylsulfonylanilino]ethanol?
The InChIKey is PWTCMVILUFXNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S/c1-31(29,30)19-8-6-18(7-9-19)27(13-14-28)12-4-2-3-11-24-22-20-10-5-17(23)15-21(20)25-16-26-22/h5-10,15-16,28H,2-4,11-14H2,1H3,(H,24,25,26).
What are the key properties of 2-[N-[5-[(7-fluoroquinazolin-4-yl)amino]pentyl]-4-methylsulfonylanilino]ethanol?
2-[N-[5-[(7-fluoroquinazolin-4-yl)amino]pentyl]-4-methylsulfonylanilino]ethanol has a molecular weight of 446.55 g/mol, XLogP of 3.25, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[5-[(7-fluoroquinazolin-4-yl)amino]pentyl]-4-methylsulfonylanilino]ethanol is sourced from PubChem (CID 171058140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).