8-[(2-ethylsulfonyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-propan-2-ylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]sulfonylethyl]acetamide;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C111H120F5N25O13S4 — CID 158931963

About 8-[(2-ethylsulfonyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-propan-2-ylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]sulfonylethyl]acetamide;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

8-[(2-ethylsulfonyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-propan-2-ylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]sulfonylethyl]acetamide;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158931963) has the molecular formula C111H120F5N25O13S4 and a molecular weight of 2235.60 g/mol. Its IUPAC name is 8-[(2-ethylsulfonyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-propan-2-ylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]sulfonylethyl]acetamide;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[(2-ethylsulfonyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-propan-2-ylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]sulfonylethyl]acetamide;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158931963
• Molecular Formula: C111H120F5N25O13S4
• Molecular Weight: 2235.60 g/mol
• Exact Mass: 2233.83
• IUPAC Name: 8-[(2-ethylsulfonyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-propan-2-ylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]sulfonylethyl]acetamide;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC(=O)NCCS(=O)(=O)c1ccccc1Cn1c(=O)ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CC(C)S(=O)(=O)c1cccc(F)c1Cn1c(=O)ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CCS(=O)(=O)c1cccc(F)c1Cn1c(=O)ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(Cc5ccccc5S(=O)(=O)CC(F)(F)F)c4n3)cc2)CC1
• InChI: InChI=1S/C29H33N7O4S.C28H31FN6O3S.C27H27F3N6O3S.C27H29FN6O3S/c1-21(37)30-13-18-41(39,40)26-6-4-3-5-23(26)20-36-27(38)12-7-22-19-31-29(33-28(22)36)32-24-8-10-25(11-9-24)35-16-14-34(2)15-17-35;1-19(2)39(37,38)25-6-4-5-24(29)23(25)18-35-26(36)12-7-20-17-30-28(32-27(20)35)31-21-8-10-22(11-9-21)34-15-13-33(3)14-16-34;1-34-12-14-35(15-13-34)22-9-7-21(8-10-22)32-26-31-16-19-6-11-24(37)36(25(19)33-26)17-20-4-2-3-5-23(20)40(38,39)18-27(28,29)30;1-3-38(36,37)24-6-4-5-23(28)22(24)18-34-25(35)12-7-19-17-29-27(31-26(19)34)30-20-8-10-21(11-9-20)33-15-13-32(2)14-16-33/h3-12,19H,13-18,20H2,1-2H3,(H,30,37)(H,31,32,33);4-12,17,19H,13-16,18H2,1-3H3,(H,30,31,32);2-11,16H,12-15,17-18H2,1H3,(H,31,32,33);4-12,17H,3,13-16,18H2,1-2H3,(H,29,30,31)
• InChIKey: JJEDYUIIHZQTDB-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 430.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 30
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2235.60
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

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-ethylsulfonyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-propan-2-ylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]sulfonylethyl]acetamide;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[(2-ethylsulfonyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-propan-2-ylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]sulfonylethyl]acetamide;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 158931963) is 8-[(2-ethylsulfonyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-propan-2-ylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]sulfonylethyl]acetamide;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[(2-ethylsulfonyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-propan-2-ylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]sulfonylethyl]acetamide;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[(2-ethylsulfonyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-propan-2-ylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]sulfonylethyl]acetamide;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CC(=O)NCCS(=O)(=O)c1ccccc1Cn1c(=O)ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CC(C)S(=O)(=O)c1cccc(F)c1Cn1c(=O)ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CCS(=O)(=O)c1cccc(F)c1Cn1c(=O)ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(Cc5ccccc5S(=O)(=O)CC(F)(F)F)c4n3)cc2)CC1.

What is the InChIKey of 8-[(2-ethylsulfonyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-propan-2-ylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]sulfonylethyl]acetamide;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is JJEDYUIIHZQTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O4S.C28H31FN6O3S.C27H27F3N6O3S.C27H29FN6O3S/c1-21(37)30-13-18-41(39,40)26-6-4-3-5-23(26)20-36-27(38)12-7-22-19-31-29(33-28(22)36)32-24-8-10-25(11-9-24)35-16-14-34(2)15-17-35;1-19(2)39(37,38)25-6-4-5-24(29)23(25)18-35-26(36)12-7-20-17-30-28(32-27(20)35)31-21-8-10-22(11-9-21)34-15-13-33(3)14-16-34;1-34-12-14-35(15-13-34)22-9-7-21(8-10-22)32-26-31-16-19-6-11-24(37)36(25(19)33-26)17-20-4-2-3-5-23(20)40(38,39)18-27(28,29)30;1-3-38(36,37)24-6-4-5-23(28)22(24)18-34-25(35)12-7-19-17-29-27(31-26(19)34)30-20-8-10-21(11-9-20)33-15-13-32(2)14-16-33/h3-12,19H,13-18,20H2,1-2H3,(H,30,37)(H,31,32,33);4-12,17,19H,13-16,18H2,1-3H3,(H,30,31,32);2-11,16H,12-15,17-18H2,1H3,(H,31,32,33);4-12,17H,3,13-16,18H2,1-2H3,(H,29,30,31).

What are the key properties of 8-[(2-ethylsulfonyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-propan-2-ylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]sulfonylethyl]acetamide;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

8-[(2-ethylsulfonyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-propan-2-ylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]sulfonylethyl]acetamide;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2235.60 g/mol, XLogP of 12.84, 30 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2-ethylsulfonyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-propan-2-ylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]sulfonylethyl]acetamide;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158931963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).