8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C78H81F3N18O6S3 — CID 159358460

About 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159358460) has the molecular formula C78H81F3N18O6S3 and a molecular weight of 1519.82 g/mol. Its IUPAC name is 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159358460
• Molecular Formula: C78H81F3N18O6S3
• Molecular Weight: 1519.82 g/mol
• Exact Mass: 1518.57
• IUPAC Name: 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(Cc5c(F)cccc5S(C)(=O)=O)c4n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(Cc5c(F)cccc5S(C)=O)c4n3)cc2)CC1.CSc1cccc(F)c1Cn1c(=O)ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
• InChI: InChI=1S/C26H27FN6O3S.C26H27FN6O2S.C26H27FN6OS/c1-31-12-14-32(15-13-31)20-9-7-19(8-10-20)29-26-28-16-18-6-11-24(34)33(25(18)30-26)17-21-22(27)4-3-5-23(21)37(2,35)36;1-31-12-14-32(15-13-31)20-9-7-19(8-10-20)29-26-28-16-18-6-11-24(34)33(25(18)30-26)17-21-22(27)4-3-5-23(21)36(2)35;1-31-12-14-32(15-13-31)20-9-7-19(8-10-20)29-26-28-16-18-6-11-24(34)33(25(18)30-26)17-21-22(27)4-3-5-23(21)35-2/h3-11,16H,12-15,17H2,1-2H3,(H,28,29,30);3-11,16H,12-15,17H2,1-2H3,(H,28,29,30);3-11,16H,12-15,17H2,1-2H3,(H,28,29,30)
• InChIKey: LIFLXWHGRFEPCH-UHFFFAOYSA-N
• XLogP: 10.29
• TPSA: 250.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1519.82
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 159358460) is 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(Cc5c(F)cccc5S(C)(=O)=O)c4n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(Cc5c(F)cccc5S(C)=O)c4n3)cc2)CC1.CSc1cccc(F)c1Cn1c(=O)ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.

What is the InChIKey of 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is LIFLXWHGRFEPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3S.C26H27FN6O2S.C26H27FN6OS/c1-31-12-14-32(15-13-31)20-9-7-19(8-10-20)29-26-28-16-18-6-11-24(34)33(25(18)30-26)17-21-22(27)4-3-5-23(21)37(2,35)36;1-31-12-14-32(15-13-31)20-9-7-19(8-10-20)29-26-28-16-18-6-11-24(34)33(25(18)30-26)17-21-22(27)4-3-5-23(21)36(2)35;1-31-12-14-32(15-13-31)20-9-7-19(8-10-20)29-26-28-16-18-6-11-24(34)33(25(18)30-26)17-21-22(27)4-3-5-23(21)35-2/h3-11,16H,12-15,17H2,1-2H3,(H,28,29,30);3-11,16H,12-15,17H2,1-2H3,(H,28,29,30);3-11,16H,12-15,17H2,1-2H3,(H,28,29,30).

What are the key properties of 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1519.82 g/mol, XLogP of 10.29, 18 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-methylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159358460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).