3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one

C21H17F2N5O3S — CID 143749837

IUPAC3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one
SMILESCNSNc1nccc(Cc2c(C)c3ccc(Oc4ncc(F)cn4)cc3oc2=O)c1F
InChIInChI=1S/C21H17F2N5O3S/c1-11-15-4-3-14(30-21-26-9-13(22)10-27-21)8-17(15)31-20(29)16(11)7-12-5-6-25-19(18(12)23)28-32-24-2/h3-6,8-10,24H,7H2,1-2H3,(H,25,28)
InChIKeyONFVJVBDPSDDDD-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.14
Rot. Bonds7

About 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one

3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one (PubChem CID 143749837) has the molecular formula C21H17F2N5O3S and a molecular weight of 457.46 g/mol. Its IUPAC name is 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one
PubChem CID143749837
Molecular FormulaC21H17F2N5O3S
Molecular Weight457.46 g/mol
Exact Mass457.10
IUPAC Name3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one
SMILESCNSNc1nccc(Cc2c(C)c3ccc(Oc4ncc(F)cn4)cc3oc2=O)c1F
InChIInChI=1S/C21H17F2N5O3S/c1-11-15-4-3-14(30-21-26-9-13(22)10-27-21)8-17(15)31-20(29)16(11)7-12-5-6-25-19(18(12)23)28-32-24-2/h3-6,8-10,24H,7H2,1-2H3,(H,25,28)
InChIKeyONFVJVBDPSDDDD-UHFFFAOYSA-N
XLogP4.14
TPSA102.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one with MolForge

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Related Compounds

3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 129259938
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 169262616
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(3-fluoro-2-pyridinyl)-4-methylchromen-2-one
CID 169262604
[3-[[2-(ethylsulfonylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 165147885
3-[[2-(aziridin-2-yl)-3-fluoro-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 166904519
CID 87181285
CID 87181285
7-cyclopropyloxy-3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methylchromen-2-one
CID 169262607
7-[(3-fluoro-2-pyridinyl)oxy]-3-[[3-fluoro-2-(trideuteriomethylsulfamoylamino)-4-pyridinyl]methyl]-4-methylchromen-2-one
CID 169262614
3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(4-chloropyrimidin-2-yl)oxy-4-methylchromen-2-one
CID 59139132
3-[3-[[2-(dimethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl]oxypyridazine
CID 178170868
3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 169262667
2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide
CID 171506962

Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one?
The IUPAC name of 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one (CID 143749837) is 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one.
What is the SMILES notation for 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one?
The canonical SMILES for 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one is CNSNc1nccc(Cc2c(C)c3ccc(Oc4ncc(F)cn4)cc3oc2=O)c1F.
What is the InChIKey of 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one?
The InChIKey is ONFVJVBDPSDDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O3S/c1-11-15-4-3-14(30-21-26-9-13(22)10-27-21)8-17(15)31-20(29)16(11)7-12-5-6-25-19(18(12)23)28-32-24-2/h3-6,8-10,24H,7H2,1-2H3,(H,25,28).
What are the key properties of 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one?
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one has a molecular weight of 457.46 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one is sourced from PubChem (CID 143749837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).