1-[4-(dimethylamino)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-2-hydroxyethanone;1-fluoro-2-hydroperoxyethyne;dihydrofluoride

C24H28F3N5O6S — CID 161200676

IUPAC1-[4-(dimethylamino)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-2-hydroxyethanone;1-fluoro-2-hydroperoxyethyne;dihydrofluoride
SMILESCN(C)c1nc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)ncc1C(=O)CO.F.F.OOC#CF
InChIInChI=1S/C22H25N5O4S.C2HFO2.2FH/c1-25(2)21-19(20(29)15-28)14-23-22(24-21)26-9-11-27(12-10-26)32(30,31)18-8-7-16-5-3-4-6-17(16)13-18;3-1-2-5-4;;/h3-8,13-14,28H,9-12,15H2,1-2H3;4H;2*1H
InChIKeyUUXYUAZYNJVAAU-UHFFFAOYSA-N
MW571.58 g/mol
LogP2.05
Rot. Bonds6

About 1-[4-(dimethylamino)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-2-hydroxyethanone;1-fluoro-2-hydroperoxyethyne;dihydrofluoride

1-[4-(dimethylamino)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-2-hydroxyethanone;1-fluoro-2-hydroperoxyethyne;dihydrofluoride (PubChem CID 161200676) has the molecular formula C24H28F3N5O6S and a molecular weight of 571.58 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-2-hydroxyethanone;1-fluoro-2-hydroperoxyethyne;dihydrofluoride.

Molecular Properties

Compound Name1-[4-(dimethylamino)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-2-hydroxyethanone;1-fluoro-2-hydroperoxyethyne;dihydrofluoride
PubChem CID161200676
Molecular FormulaC24H28F3N5O6S
Molecular Weight571.58 g/mol
Exact Mass571.17
IUPAC Name1-[4-(dimethylamino)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-2-hydroxyethanone;1-fluoro-2-hydroperoxyethyne;dihydrofluoride
SMILESCN(C)c1nc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)ncc1C(=O)CO.F.F.OOC#CF
InChIInChI=1S/C22H25N5O4S.C2HFO2.2FH/c1-25(2)21-19(20(29)15-28)14-23-22(24-21)26-9-11-27(12-10-26)32(30,31)18-8-7-16-5-3-4-6-17(16)13-18;3-1-2-5-4;;/h3-8,13-14,28H,9-12,15H2,1-2H3;4H;2*1H
InChIKeyUUXYUAZYNJVAAU-UHFFFAOYSA-N
XLogP2.05
TPSA136.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.58
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylamino)-N-hydroxy-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 58844936
N-hydroxy-4-(hydroxyamino)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 58845086
1-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone
CID 158186855
4-methoxy-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine
CID 17413776
4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-piperidin-1-ylpyrimidine
CID 122344045
2-methoxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 9495933
benzyl 4-methyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate
CID 143561740
methyl 6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyridazine-3-carboxylate
CID 58845099
1-methyl-4-naphthalen-2-ylsulfonylpiperazine
CID 872090
2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrazine
CID 18144515
1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
CID 126477286
(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-(2,3,4,5-tetrafluorophenyl)methanone
CID 2127586

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-2-hydroxyethanone;1-fluoro-2-hydroperoxyethyne;dihydrofluoride?
The IUPAC name of 1-[4-(dimethylamino)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-2-hydroxyethanone;1-fluoro-2-hydroperoxyethyne;dihydrofluoride (CID 161200676) is 1-[4-(dimethylamino)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-2-hydroxyethanone;1-fluoro-2-hydroperoxyethyne;dihydrofluoride.
What is the SMILES notation for 1-[4-(dimethylamino)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-2-hydroxyethanone;1-fluoro-2-hydroperoxyethyne;dihydrofluoride?
The canonical SMILES for 1-[4-(dimethylamino)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-2-hydroxyethanone;1-fluoro-2-hydroperoxyethyne;dihydrofluoride is CN(C)c1nc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)ncc1C(=O)CO.F.F.OOC#CF.
What is the InChIKey of 1-[4-(dimethylamino)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-2-hydroxyethanone;1-fluoro-2-hydroperoxyethyne;dihydrofluoride?
The InChIKey is UUXYUAZYNJVAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S.C2HFO2.2FH/c1-25(2)21-19(20(29)15-28)14-23-22(24-21)26-9-11-27(12-10-26)32(30,31)18-8-7-16-5-3-4-6-17(16)13-18;3-1-2-5-4;;/h3-8,13-14,28H,9-12,15H2,1-2H3;4H;2*1H.
What are the key properties of 1-[4-(dimethylamino)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-2-hydroxyethanone;1-fluoro-2-hydroperoxyethyne;dihydrofluoride?
1-[4-(dimethylamino)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-2-hydroxyethanone;1-fluoro-2-hydroperoxyethyne;dihydrofluoride has a molecular weight of 571.58 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-2-hydroxyethanone;1-fluoro-2-hydroperoxyethyne;dihydrofluoride is sourced from PubChem (CID 161200676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).