N-benzyl-2-(4-ethylsulfonylpiperazin-1-yl)quinazolin-4-amine

C21H25N5O2S — CID 25144317

IUPACN-benzyl-2-(4-ethylsulfonylpiperazin-1-yl)quinazolin-4-amine
SMILESCCS(=O)(=O)N1CCN(c2nc(NCc3ccccc3)c3ccccc3n2)CC1
InChIInChI=1S/C21H25N5O2S/c1-2-29(27,28)26-14-12-25(13-15-26)21-23-19-11-7-6-10-18(19)20(24-21)22-16-17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3,(H,22,23,24)
InChIKeyLLNHXFHKQAGFMZ-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.71
Rot. Bonds6

About N-benzyl-2-(4-ethylsulfonylpiperazin-1-yl)quinazolin-4-amine

N-benzyl-2-(4-ethylsulfonylpiperazin-1-yl)quinazolin-4-amine (PubChem CID 25144317) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-benzyl-2-(4-ethylsulfonylpiperazin-1-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-(4-ethylsulfonylpiperazin-1-yl)quinazolin-4-amine
PubChem CID25144317
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC NameN-benzyl-2-(4-ethylsulfonylpiperazin-1-yl)quinazolin-4-amine
SMILESCCS(=O)(=O)N1CCN(c2nc(NCc3ccccc3)c3ccccc3n2)CC1
InChIInChI=1S/C21H25N5O2S/c1-2-29(27,28)26-14-12-25(13-15-26)21-23-19-11-7-6-10-18(19)20(24-21)22-16-17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3,(H,22,23,24)
InChIKeyLLNHXFHKQAGFMZ-UHFFFAOYSA-N
XLogP2.71
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-(4-ethylpiperazin-1-yl)quinazolin-4-amine
CID 2976210
1-[4-[4-(benzylamino)quinazolin-2-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 25144877
N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-amine
CID 71690843
2-[4-[4-(benzylamino)quinazolin-2-yl]-1,4-diazepan-1-yl]acetamide
CID 166243447
4-methyl-N-[4-[[[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzenesulfonamide
CID 56953909
N-[[4-(dimethylamino)phenyl]methyl]-2-piperidin-1-ylquinazolin-4-amine
CID 68721936
N-[(4-methoxyphenyl)methyl]-2-morpholin-4-ylquinazolin-4-amine
CID 68516298
1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylic acid
CID 68723847
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]quinazolin-4-amine
CID 91963464
2-[[2-(4-ethylpiperazin-1-yl)quinazolin-4-yl]amino]ethanol
CID 2229253
2-(4-methylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine
CID 1090838
methyl (2S)-1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylate
CID 140558382

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-ethylsulfonylpiperazin-1-yl)quinazolin-4-amine?
The IUPAC name of N-benzyl-2-(4-ethylsulfonylpiperazin-1-yl)quinazolin-4-amine (CID 25144317) is N-benzyl-2-(4-ethylsulfonylpiperazin-1-yl)quinazolin-4-amine.
What is the SMILES notation for N-benzyl-2-(4-ethylsulfonylpiperazin-1-yl)quinazolin-4-amine?
The canonical SMILES for N-benzyl-2-(4-ethylsulfonylpiperazin-1-yl)quinazolin-4-amine is CCS(=O)(=O)N1CCN(c2nc(NCc3ccccc3)c3ccccc3n2)CC1.
What is the InChIKey of N-benzyl-2-(4-ethylsulfonylpiperazin-1-yl)quinazolin-4-amine?
The InChIKey is LLNHXFHKQAGFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-2-29(27,28)26-14-12-25(13-15-26)21-23-19-11-7-6-10-18(19)20(24-21)22-16-17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3,(H,22,23,24).
What are the key properties of N-benzyl-2-(4-ethylsulfonylpiperazin-1-yl)quinazolin-4-amine?
N-benzyl-2-(4-ethylsulfonylpiperazin-1-yl)quinazolin-4-amine has a molecular weight of 411.53 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-ethylsulfonylpiperazin-1-yl)quinazolin-4-amine is sourced from PubChem (CID 25144317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).