3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one

C21H18FN5O5S — CID 16719221

IUPAC3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
SMILESCNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIInChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)
InChIKeyLMMJFBMMJUMSJS-UHFFFAOYSA-N
MW471.47 g/mol
LogP2.68
Rot. Bonds7

About 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one

3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one (PubChem CID 16719221) has the molecular formula C21H18FN5O5S and a molecular weight of 471.47 g/mol. Its IUPAC name is 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one.

Molecular Properties

Compound Name3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
PubChem CID16719221
Molecular FormulaC21H18FN5O5S
Molecular Weight471.47 g/mol
Exact Mass471.10
IUPAC Name3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
SMILESCNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIInChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)
InChIKeyLMMJFBMMJUMSJS-UHFFFAOYSA-N
XLogP2.68
TPSA136.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one with MolForge

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Related Compounds

Avutometinib potassium
CID 51030988
[4-methyl-3-[[2-(methylsulfamoylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24753786
MEK1/C-Raf-IN-1
CID 24753878
4-Methyl-3-[[2-methyl-3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one
CID 24754207
4-Methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one
CID 58102283
3-[[3-Fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyridin-2-yloxychromen-2-one
CID 59139172
3-[[3-Fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrazin-2-yloxychromen-2-one
CID 59139235
3-[[3-Fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 169262739
4-Methyl-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]chromen-2-one
CID 44294683
4-Methoxy-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]chromen-2-one
CID 44294972
4-Methyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]chromen-2-one
CID 71681061
3-[[3-Fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-phenoxychromen-2-one
CID 90655797

Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
The IUPAC name of 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one (CID 16719221) is 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one.
What is the SMILES notation for 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
The canonical SMILES for 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one is CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F.
What is the InChIKey of 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
The InChIKey is LMMJFBMMJUMSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27).
What are the key properties of 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one has a molecular weight of 471.47 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one is sourced from PubChem (CID 16719221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).