2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-(dimethylamino)pyrido[2,3-d]pyrimidin-7-one;ethane

C24H24F2N4O2S — CID 142161306

IUPAC2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-(dimethylamino)pyrido[2,3-d]pyrimidin-7-one;ethane
SMILESCC.CN(C)n1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(SCc3ccccc3)nc21
InChIInChI=1S/C22H18F2N4O2S.C2H6/c1-27(2)28-20-15(12-25-22(26-20)31-13-14-6-4-3-5-7-14)10-19(21(28)29)30-18-9-8-16(23)11-17(18)24;1-2/h3-12H,13H2,1-2H3;1-2H3
InChIKeyFVOXUXBWSVCXMB-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.38
Rot. Bonds6

About 2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-(dimethylamino)pyrido[2,3-d]pyrimidin-7-one;ethane

2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-(dimethylamino)pyrido[2,3-d]pyrimidin-7-one;ethane (PubChem CID 142161306) has the molecular formula C24H24F2N4O2S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-(dimethylamino)pyrido[2,3-d]pyrimidin-7-one;ethane.

Molecular Properties

Compound Name2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-(dimethylamino)pyrido[2,3-d]pyrimidin-7-one;ethane
PubChem CID142161306
Molecular FormulaC24H24F2N4O2S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-(dimethylamino)pyrido[2,3-d]pyrimidin-7-one;ethane
SMILESCC.CN(C)n1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(SCc3ccccc3)nc21
InChIInChI=1S/C22H18F2N4O2S.C2H6/c1-27(2)28-20-15(12-25-22(26-20)31-13-14-6-4-3-5-7-14)10-19(21(28)29)30-18-9-8-16(23)11-17(18)24;1-2/h3-12H,13H2,1-2H3;1-2H3
InChIKeyFVOXUXBWSVCXMB-UHFFFAOYSA-N
XLogP5.38
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-[methyl(2-methylpropyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 23434547
6-(2,4-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one
CID 20626911
6-(2,4-difluorophenoxy)-8-[(2S)-2-hydroxypropyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 59681427
6-(2,4-difluorophenoxy)-2-methylsulfanyl-8-(3-methylsulfonylpropyl)pyrido[2,3-d]pyrimidin-7-one
CID 52937751
3-(2,4-difluorophenoxy)-1-(dimethylamino)-7-(oxan-4-ylamino)-1,6-naphthyridin-2-one
CID 59097233
6-(2,4-difluorophenoxy)-8-[methyl(3-methylbutyl)amino]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 23434646
2-benzylsulfanyl-6-(2,4-difluorophenoxy)pyridine
CID 91585755
6-(2,4-difluorophenoxy)-8-methyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-7-one
CID 71053344
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)-2-[4-(hydroxymethyl)piperidin-1-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 127041568
2-(ethylamino)-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 20626992
2-[[(2R)-butan-2-yl]amino]-6-(2,4-difluorophenoxy)-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one
CID 11384150

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-(dimethylamino)pyrido[2,3-d]pyrimidin-7-one;ethane?
The IUPAC name of 2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-(dimethylamino)pyrido[2,3-d]pyrimidin-7-one;ethane (CID 142161306) is 2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-(dimethylamino)pyrido[2,3-d]pyrimidin-7-one;ethane.
What is the SMILES notation for 2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-(dimethylamino)pyrido[2,3-d]pyrimidin-7-one;ethane?
The canonical SMILES for 2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-(dimethylamino)pyrido[2,3-d]pyrimidin-7-one;ethane is CC.CN(C)n1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(SCc3ccccc3)nc21.
What is the InChIKey of 2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-(dimethylamino)pyrido[2,3-d]pyrimidin-7-one;ethane?
The InChIKey is FVOXUXBWSVCXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2S.C2H6/c1-27(2)28-20-15(12-25-22(26-20)31-13-14-6-4-3-5-7-14)10-19(21(28)29)30-18-9-8-16(23)11-17(18)24;1-2/h3-12H,13H2,1-2H3;1-2H3.
What are the key properties of 2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-(dimethylamino)pyrido[2,3-d]pyrimidin-7-one;ethane?
2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-(dimethylamino)pyrido[2,3-d]pyrimidin-7-one;ethane has a molecular weight of 470.55 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-(dimethylamino)pyrido[2,3-d]pyrimidin-7-one;ethane is sourced from PubChem (CID 142161306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).