2-(4-ethylsulfonyl-2-methylanilino)-6-fluoro-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one

C23H25FN4O3S — CID 171599015

IUPAC2-(4-ethylsulfonyl-2-methylanilino)-6-fluoro-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCCS(=O)(=O)c1ccc(Nc2ncc3cc(F)c(=O)n(C4CCCC45CC5)c3n2)c(C)c1
InChIInChI=1S/C23H25FN4O3S/c1-3-32(30,31)16-6-7-18(14(2)11-16)26-22-25-13-15-12-17(24)21(29)28(20(15)27-22)19-5-4-8-23(19)9-10-23/h6-7,11-13,19H,3-5,8-10H2,1-2H3,(H,25,26,27)
InChIKeyYRXVQCGISHTZQU-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.28
Rot. Bonds5

About 2-(4-ethylsulfonyl-2-methylanilino)-6-fluoro-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one

2-(4-ethylsulfonyl-2-methylanilino)-6-fluoro-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 171599015) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-(4-ethylsulfonyl-2-methylanilino)-6-fluoro-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-ethylsulfonyl-2-methylanilino)-6-fluoro-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one
PubChem CID171599015
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC Name2-(4-ethylsulfonyl-2-methylanilino)-6-fluoro-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCCS(=O)(=O)c1ccc(Nc2ncc3cc(F)c(=O)n(C4CCCC45CC5)c3n2)c(C)c1
InChIInChI=1S/C23H25FN4O3S/c1-3-32(30,31)16-6-7-18(14(2)11-16)26-22-25-13-15-12-17(24)21(29)28(20(15)27-22)19-5-4-8-23(19)9-10-23/h6-7,11-13,19H,3-5,8-10H2,1-2H3,(H,25,26,27)
InChIKeyYRXVQCGISHTZQU-UHFFFAOYSA-N
XLogP4.28
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-2-(2-methyl-4-sulfanylanilino)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one
CID 166118251
6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one
CID 170953352
6-chloro-8-cyclopentyl-2-[2-methyl-4-(2-methylpropylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171598517
6-chloro-2-[2-methyl-4-(2-methyl-4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one
CID 170953838
4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N-ethyl-3-methylbenzenesulfonamide
CID 170952792
3-[4-[4-[2-[4-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 170952898
4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N-cyclohexyl-3-methylbenzenesulfonamide
CID 174308510
8-cyclopentyl-6-(difluoromethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171598812
6-chloro-8-cyclopentyl-2-[4-(dimethylaminosulfonimidoyl)-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one
CID 174308141
8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-(methylamino)-2-(4-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 170698152
6-chloro-8-cyclopentyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 170953303
2-[4-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-2-methylanilino]-6-chloro-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one
CID 170952794

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonyl-2-methylanilino)-6-fluoro-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-(4-ethylsulfonyl-2-methylanilino)-6-fluoro-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one (CID 171599015) is 2-(4-ethylsulfonyl-2-methylanilino)-6-fluoro-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-ethylsulfonyl-2-methylanilino)-6-fluoro-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-ethylsulfonyl-2-methylanilino)-6-fluoro-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one is CCS(=O)(=O)c1ccc(Nc2ncc3cc(F)c(=O)n(C4CCCC45CC5)c3n2)c(C)c1.
What is the InChIKey of 2-(4-ethylsulfonyl-2-methylanilino)-6-fluoro-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is YRXVQCGISHTZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-3-32(30,31)16-6-7-18(14(2)11-16)26-22-25-13-15-12-17(24)21(29)28(20(15)27-22)19-5-4-8-23(19)9-10-23/h6-7,11-13,19H,3-5,8-10H2,1-2H3,(H,25,26,27).
What are the key properties of 2-(4-ethylsulfonyl-2-methylanilino)-6-fluoro-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one?
2-(4-ethylsulfonyl-2-methylanilino)-6-fluoro-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 456.54 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonyl-2-methylanilino)-6-fluoro-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171599015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).