6-(2-chloro-4-methylphenyl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfinyl]thiophen-2-yl]methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

C₁₂₀H₁₁₉ClF₄N₂₈O₁₂S₉ — CID 158005078

About 6-(2-chloro-4-methylphenyl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfinyl]thiophen-2-yl]methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-4-methylphenyl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfinyl]thiophen-2-yl]methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158005078) has the molecular formula C₁₂₀H₁₁₉ClF₄N₂₈O₁₂S₉ and a molecular weight of 2545.50 g/mol. Its IUPAC name is 6-(2-chloro-4-methylphenyl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfinyl]thiophen-2-yl]methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-chloro-4-methylphenyl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfinyl]thiophen-2-yl]methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158005078
• Molecular Formula: C₁₂₀H₁₁₉ClF₄N₂₈O₁₂S₉
• Molecular Weight: 2545.50 g/mol
• Exact Mass: 2542.67
• IUPAC Name: 6-(2-chloro-4-methylphenyl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfinyl]thiophen-2-yl]methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C#Cc1cc2cnc(Nc3ccc(N(C)C4CCNCC4)cc3)nc2n(Cc2scnc2S(=O)(=O)CC(F)(F)F)c1=O.C=C(c1cc2cnc(Nc3ccc(OC4CCN(C)C4)cc3)nc2n(Cc2sccc2S(=O)CCN(C)C)c1=O)C1CCOCC1.Cc1ccc(-c2cc3cnc(Nc4ccc(C5CNCCS5)cc4)nc3n(Cc3cnsc3S(=O)(=O)c3ccncc3)c2=O)c(Cl)c1.O=c1ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n1Cc1ncsc1S(=O)c1ccncc1
• InChI: InChI=1S/C34H42N6O4S2.C33H28ClN7O3S3.C27H26F3N7O3S2.C26H23FN8O2S2/c1-23(24-10-15-43-16-11-24)29-19-25-20-35-34(36-26-5-7-27(8-6-26)44-28-9-13-39(4)21-28)37-32(25)40(33(29)41)22-30-31(12-17-45-30)46(42)18-14-38(2)3;1-20-2-7-26(28(34)14-20)27-15-22-16-37-33(39-24-5-3-21(4-6-24)29-18-36-12-13-45-29)40-30(22)41(31(27)42)19-23-17-38-46-32(23)47(43,44)25-8-10-35-11-9-25;1-3-17-12-18-13-32-26(34-19-4-6-20(7-5-19)36(2)21-8-10-31-11-9-21)35-23(18)37(25(17)38)14-22-24(33-16-41-22)42(39,40)15-27(28,29)30;27-20-13-18(2-3-22(20)34-11-9-29-10-12-34)32-26-30-14-17-1-4-23(36)35(24(17)33-26)15-21-25(38-16-31-21)39(37)19-5-7-28-8-6-19/h5-8,12,17,19-20,24,28H,1,9-11,13-16,18,21-22H2,2-4H3,(H,35,36,37);2-11,14-17,29,36H,12-13,18-19H2,1H3,(H,37,39,40);1,4-7,12-13,16,21,31H,8-11,14-15H2,2H3,(H,32,34,35);1-8,13-14,16,29H,9-12,15H2,(H,30,32,33)
• InChIKey: FEEQOTMWPPFMBT-UHFFFAOYSA-N
• XLogP: 17.81
• TPSA: 473.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 45
• Rotatable Bonds: 35
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2545.50
LogP ≤ 5	17.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-methylphenyl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfinyl]thiophen-2-yl]methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-chloro-4-methylphenyl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfinyl]thiophen-2-yl]methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 158005078) is 6-(2-chloro-4-methylphenyl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfinyl]thiophen-2-yl]methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2-chloro-4-methylphenyl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfinyl]thiophen-2-yl]methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2-chloro-4-methylphenyl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfinyl]thiophen-2-yl]methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(Nc3ccc(N(C)C4CCNCC4)cc3)nc2n(Cc2scnc2S(=O)(=O)CC(F)(F)F)c1=O.C=C(c1cc2cnc(Nc3ccc(OC4CCN(C)C4)cc3)nc2n(Cc2sccc2S(=O)CCN(C)C)c1=O)C1CCOCC1.Cc1ccc(-c2cc3cnc(Nc4ccc(C5CNCCS5)cc4)nc3n(Cc3cnsc3S(=O)(=O)c3ccncc3)c2=O)c(Cl)c1.O=c1ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n1Cc1ncsc1S(=O)c1ccncc1.

What is the InChIKey of 6-(2-chloro-4-methylphenyl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfinyl]thiophen-2-yl]methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is FEEQOTMWPPFMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O4S2.C33H28ClN7O3S3.C27H26F3N7O3S2.C26H23FN8O2S2/c1-23(24-10-15-43-16-11-24)29-19-25-20-35-34(36-26-5-7-27(8-6-26)44-28-9-13-39(4)21-28)37-32(25)40(33(29)41)22-30-31(12-17-45-30)46(42)18-14-38(2)3;1-20-2-7-26(28(34)14-20)27-15-22-16-37-33(39-24-5-3-21(4-6-24)29-18-36-12-13-45-29)40-30(22)41(31(27)42)19-23-17-38-46-32(23)47(43,44)25-8-10-35-11-9-25;1-3-17-12-18-13-32-26(34-19-4-6-20(7-5-19)36(2)21-8-10-31-11-9-21)35-23(18)37(25(17)38)14-22-24(33-16-41-22)42(39,40)15-27(28,29)30;27-20-13-18(2-3-22(20)34-11-9-29-10-12-34)32-26-30-14-17-1-4-23(36)35(24(17)33-26)15-21-25(38-16-31-21)39(37)19-5-7-28-8-6-19/h5-8,12,17,19-20,24,28H,1,9-11,13-16,18,21-22H2,2-4H3,(H,35,36,37);2-11,14-17,29,36H,12-13,18-19H2,1H3,(H,37,39,40);1,4-7,12-13,16,21,31H,8-11,14-15H2,2H3,(H,32,34,35);1-8,13-14,16,29H,9-12,15H2,(H,30,32,33).

What are the key properties of 6-(2-chloro-4-methylphenyl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfinyl]thiophen-2-yl]methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

6-(2-chloro-4-methylphenyl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfinyl]thiophen-2-yl]methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2545.50 g/mol, XLogP of 17.81, 35 rotatable bonds, 7 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-methylphenyl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfinyl]thiophen-2-yl]methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158005078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158005078 — identifiers, structure, computed properties (public domain)

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