5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-4-quinoxalin-6-ylpyrimidin-2-amine

C23H23FN8O2S — CID 166633799

IUPAC5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-4-quinoxalin-6-ylpyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nccnc5c4)n3)nc2)CC1
InChIInChI=1S/C23H23FN8O2S/c1-35(33,34)32-10-8-31(9-11-32)15-16-2-5-21(27-13-16)29-23-28-14-18(24)22(30-23)17-3-4-19-20(12-17)26-7-6-25-19/h2-7,12-14H,8-11,15H2,1H3,(H,27,28,29,30)
InChIKeyYXNXMBFQJHZWSO-UHFFFAOYSA-N
MW494.56 g/mol
LogP2.44
Rot. Bonds6

About 5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-4-quinoxalin-6-ylpyrimidin-2-amine

5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-4-quinoxalin-6-ylpyrimidin-2-amine (PubChem CID 166633799) has the molecular formula C23H23FN8O2S and a molecular weight of 494.56 g/mol. Its IUPAC name is 5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-4-quinoxalin-6-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-4-quinoxalin-6-ylpyrimidin-2-amine
PubChem CID166633799
Molecular FormulaC23H23FN8O2S
Molecular Weight494.56 g/mol
Exact Mass494.16
IUPAC Name5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-4-quinoxalin-6-ylpyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nccnc5c4)n3)nc2)CC1
InChIInChI=1S/C23H23FN8O2S/c1-35(33,34)32-10-8-31(9-11-32)15-16-2-5-21(27-13-16)29-23-28-14-18(24)22(30-23)17-3-4-19-20(12-17)26-7-6-25-19/h2-7,12-14H,8-11,15H2,1H3,(H,27,28,29,30)
InChIKeyYXNXMBFQJHZWSO-UHFFFAOYSA-N
XLogP2.44
TPSA117.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-4-quinoxalin-6-ylpyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-4-quinoxalin-6-ylpyrimidin-2-amine (CID 166633799) is 5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-4-quinoxalin-6-ylpyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-4-quinoxalin-6-ylpyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-4-quinoxalin-6-ylpyrimidin-2-amine is CS(=O)(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nccnc5c4)n3)nc2)CC1.
What is the InChIKey of 5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-4-quinoxalin-6-ylpyrimidin-2-amine?
The InChIKey is YXNXMBFQJHZWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN8O2S/c1-35(33,34)32-10-8-31(9-11-32)15-16-2-5-21(27-13-16)29-23-28-14-18(24)22(30-23)17-3-4-19-20(12-17)26-7-6-25-19/h2-7,12-14H,8-11,15H2,1H3,(H,27,28,29,30).
What are the key properties of 5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-4-quinoxalin-6-ylpyrimidin-2-amine?
5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-4-quinoxalin-6-ylpyrimidin-2-amine has a molecular weight of 494.56 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-4-quinoxalin-6-ylpyrimidin-2-amine is sourced from PubChem (CID 166633799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).