6-(2,4-difluorophenoxy)-2-methylsulfanyl-8-(3-methylsulfonylpropyl)pyrido[2,3-d]pyrimidin-7-one

C18H17F2N3O4S2 — CID 52937751

IUPAC6-(2,4-difluorophenoxy)-2-methylsulfanyl-8-(3-methylsulfonylpropyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(CCCS(C)(=O)=O)c2n1
InChIInChI=1S/C18H17F2N3O4S2/c1-28-18-21-10-11-8-15(27-14-5-4-12(19)9-13(14)20)17(24)23(16(11)22-18)6-3-7-29(2,25)26/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyIUVSLWOUBAFKGF-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.02
Rot. Bonds7

About 6-(2,4-difluorophenoxy)-2-methylsulfanyl-8-(3-methylsulfonylpropyl)pyrido[2,3-d]pyrimidin-7-one

6-(2,4-difluorophenoxy)-2-methylsulfanyl-8-(3-methylsulfonylpropyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 52937751) has the molecular formula C18H17F2N3O4S2 and a molecular weight of 441.48 g/mol. Its IUPAC name is 6-(2,4-difluorophenoxy)-2-methylsulfanyl-8-(3-methylsulfonylpropyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,4-difluorophenoxy)-2-methylsulfanyl-8-(3-methylsulfonylpropyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID52937751
Molecular FormulaC18H17F2N3O4S2
Molecular Weight441.48 g/mol
Exact Mass441.06
IUPAC Name6-(2,4-difluorophenoxy)-2-methylsulfanyl-8-(3-methylsulfonylpropyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(CCCS(C)(=O)=O)c2n1
InChIInChI=1S/C18H17F2N3O4S2/c1-28-18-21-10-11-8-15(27-14-5-4-12(19)9-13(14)20)17(24)23(16(11)22-18)6-3-7-29(2,25)26/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyIUVSLWOUBAFKGF-UHFFFAOYSA-N
XLogP3.02
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-(2,4-difluorophenoxy)-8-[(2S)-2-hydroxypropyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 59681427
6-(2,4-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one
CID 20626911
2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-(dimethylamino)pyrido[2,3-d]pyrimidin-7-one;ethane
CID 142161306
2-[[(2R)-butan-2-yl]amino]-6-(2,4-difluorophenoxy)-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one
CID 11384150
2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-[methyl(2-methylpropyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 23434547
6-(2,4-difluorophenoxy)-2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one
CID 59380359
6-(2,4-difluorophenoxy)-8-methyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-7-one
CID 71053344
6-(2,4-difluorophenoxy)-2-[[(2S)-1,4-dihydroxybutan-2-yl]amino]-8-[(2S)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one
CID 11281996
6-(2,4-difluorophenoxy)-2-[4-(hydroxymethyl)piperidin-1-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 127041568
6-(2,6-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2,6-difluorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 158804346
6-(2,4-difluorophenoxy)-8-methyl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 127040992
8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 164925555

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenoxy)-2-methylsulfanyl-8-(3-methylsulfonylpropyl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,4-difluorophenoxy)-2-methylsulfanyl-8-(3-methylsulfonylpropyl)pyrido[2,3-d]pyrimidin-7-one (CID 52937751) is 6-(2,4-difluorophenoxy)-2-methylsulfanyl-8-(3-methylsulfonylpropyl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,4-difluorophenoxy)-2-methylsulfanyl-8-(3-methylsulfonylpropyl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,4-difluorophenoxy)-2-methylsulfanyl-8-(3-methylsulfonylpropyl)pyrido[2,3-d]pyrimidin-7-one is CSc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(CCCS(C)(=O)=O)c2n1.
What is the InChIKey of 6-(2,4-difluorophenoxy)-2-methylsulfanyl-8-(3-methylsulfonylpropyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is IUVSLWOUBAFKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O4S2/c1-28-18-21-10-11-8-15(27-14-5-4-12(19)9-13(14)20)17(24)23(16(11)22-18)6-3-7-29(2,25)26/h4-5,8-10H,3,6-7H2,1-2H3.
What are the key properties of 6-(2,4-difluorophenoxy)-2-methylsulfanyl-8-(3-methylsulfonylpropyl)pyrido[2,3-d]pyrimidin-7-one?
6-(2,4-difluorophenoxy)-2-methylsulfanyl-8-(3-methylsulfonylpropyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 441.48 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenoxy)-2-methylsulfanyl-8-(3-methylsulfonylpropyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 52937751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).