6-fluoro-8-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile

C20H25FN6O2S — CID 133310553

IUPAC6-fluoro-8-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile
SMILESCc1cc(F)cc2c(N3CCN(S(=O)(=O)N4CCN(C)CC4)CC3)c(C#N)cnc12
InChIInChI=1S/C20H25FN6O2S/c1-15-11-17(21)12-18-19(15)23-14-16(13-22)20(18)25-5-9-27(10-6-25)30(28,29)26-7-3-24(2)4-8-26/h11-12,14H,3-10H2,1-2H3
InChIKeyVGBQHCBMALZBEY-UHFFFAOYSA-N
MW432.53 g/mol
LogP1.17
Rot. Bonds3

About 6-fluoro-8-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile

6-fluoro-8-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 133310553) has the molecular formula C20H25FN6O2S and a molecular weight of 432.53 g/mol. Its IUPAC name is 6-fluoro-8-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-fluoro-8-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile
PubChem CID133310553
Molecular FormulaC20H25FN6O2S
Molecular Weight432.53 g/mol
Exact Mass432.17
IUPAC Name6-fluoro-8-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile
SMILESCc1cc(F)cc2c(N3CCN(S(=O)(=O)N4CCN(C)CC4)CC3)c(C#N)cnc12
InChIInChI=1S/C20H25FN6O2S/c1-15-11-17(21)12-18-19(15)23-14-16(13-22)20(18)25-5-9-27(10-6-25)30(28,29)26-7-3-24(2)4-8-26/h11-12,14H,3-10H2,1-2H3
InChIKeyVGBQHCBMALZBEY-UHFFFAOYSA-N
XLogP1.17
TPSA83.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-8-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile with MolForge

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Related Compounds

4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carbonitrile
CID 133453787
6-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133318000
6-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133316889
2-[4-(3-cyano-6-fluoro-8-methylquinolin-4-yl)piperazin-1-yl]-N-ethylacetamide
CID 133316669
6-fluoro-4-[4-(3-fluorobenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133310198
N-[1-(3-cyano-6-fluoro-8-methylquinolin-4-yl)piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 133310621
6-fluoro-4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile
CID 133306222
2-[1-(3-cyano-6-fluoro-8-methylquinolin-4-yl)piperidin-4-yl]acetamide
CID 133318098
N-[1-(3-cyano-6-fluoro-8-methylquinolin-4-yl)piperidin-4-yl]cyclopropanecarboxamide
CID 127358888
N-butan-2-yl-2-[4-(3-cyano-6-fluoro-8-methylquinolin-4-yl)piperazin-1-yl]acetamide
CID 133306197
6-fluoro-4-[4-(3-methoxybenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133316583
6-fluoro-8-methyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 133317309

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 6-fluoro-8-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile (CID 133310553) is 6-fluoro-8-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 6-fluoro-8-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 6-fluoro-8-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile is Cc1cc(F)cc2c(N3CCN(S(=O)(=O)N4CCN(C)CC4)CC3)c(C#N)cnc12.
What is the InChIKey of 6-fluoro-8-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is VGBQHCBMALZBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O2S/c1-15-11-17(21)12-18-19(15)23-14-16(13-22)20(18)25-5-9-27(10-6-25)30(28,29)26-7-3-24(2)4-8-26/h11-12,14H,3-10H2,1-2H3.
What are the key properties of 6-fluoro-8-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile?
6-fluoro-8-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 432.53 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-8-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 133310553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).