3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide

C₆₀H₄₈F₄N₈O₅S₂ — CID 159511321

About 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide

3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide (PubChem CID 159511321) has the molecular formula C₆₀H₄₈F₄N₈O₅S₂ and a molecular weight of 1101.22 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide
• PubChem CID: 159511321
• Molecular Formula: C₆₀H₄₈F₄N₈O₅S₂
• Molecular Weight: 1101.22 g/mol
• Exact Mass: 1100.31
• IUPAC Name: 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide
• SMILES: CSc1nc(-c2cc(C(=O)NCCc3ccccc3)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.Cc1ccc(C(=O)NCCc2ccccc2)cc1-c1nc(S(C)=O)nc2c1ccc(=O)n2-c1c(F)cccc1F
• InChI: InChI=1S/C30H24F2N4O3S.C30H24F2N4O2S/c1-18-11-12-20(29(38)33-16-15-19-7-4-3-5-8-19)17-22(18)26-21-13-14-25(37)36(27-23(31)9-6-10-24(27)32)28(21)35-30(34-26)40(2)39;1-18-11-12-20(29(38)33-16-15-19-7-4-3-5-8-19)17-22(18)26-21-13-14-25(37)36(28(21)35-30(34-26)39-2)27-23(31)9-6-10-24(27)32/h3-14,17H,15-16H2,1-2H3,(H,33,38);3-14,17H,15-16H2,1-2H3,(H,33,38)
• InChIKey: MAQFXIOZOKBJDM-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 170.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.22
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide?

The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide (CID 159511321) is 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide.

What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide?

The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide is CSc1nc(-c2cc(C(=O)NCCc3ccccc3)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.Cc1ccc(C(=O)NCCc2ccccc2)cc1-c1nc(S(C)=O)nc2c1ccc(=O)n2-c1c(F)cccc1F.

What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide?

The InChIKey is MAQFXIOZOKBJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N4O3S.C30H24F2N4O2S/c1-18-11-12-20(29(38)33-16-15-19-7-4-3-5-8-19)17-22(18)26-21-13-14-25(37)36(27-23(31)9-6-10-24(27)32)28(21)35-30(34-26)40(2)39;1-18-11-12-20(29(38)33-16-15-19-7-4-3-5-8-19)17-22(18)26-21-13-14-25(37)36(28(21)35-30(34-26)39-2)27-23(31)9-6-10-24(27)32/h3-14,17H,15-16H2,1-2H3,(H,33,38);3-14,17H,15-16H2,1-2H3,(H,33,38).

What are the key properties of 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide?

3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide has a molecular weight of 1101.22 g/mol, XLogP of 10.47, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 159511321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159511321 — identifiers, structure, computed properties (public domain)

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