6-[1-(dimethylamino)ethenyl]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-pentan-3-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one

C129H145FN30O11S4 — CID 159738309

About 6-[1-(dimethylamino)ethenyl]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-pentan-3-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one

6-[1-(dimethylamino)ethenyl]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-pentan-3-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159738309) has the molecular formula C129H145FN30O11S4 and a molecular weight of 2439.04 g/mol. Its IUPAC name is 6-[1-(dimethylamino)ethenyl]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-pentan-3-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[1-(dimethylamino)ethenyl]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-pentan-3-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159738309
• Molecular Formula: C129H145FN30O11S4
• Molecular Weight: 2439.04 g/mol
• Exact Mass: 2437.06
• IUPAC Name: 6-[1-(dimethylamino)ethenyl]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-pentan-3-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(C2Cc3ccccc3NS2(=O)=O)c1=O)N(C)C.CC1=C(c2cc3cnc(Nc4ccc(N(C)C5CCCNC5)cc4)nc3n(C3Cc4ccccc4S(=O)(=O)N3C)c2=O)CCC1.CCC(CC)c1cc2cnc(Nc3ccc(N(C)C4CCNCC4)cc3)nc2n(C2Cc3ccccc3S(=O)(=O)N2)c1=O.CN1CCC(Nc2ccc(Nc3ncc4cc(-c5nccn5C)c(=O)n(C5C(=O)c6ccccc6SC5(C)C)c4n3)cc2)CC1
• InChI: InChI=1S/C34H36N8O2S.C34H39N7O3S.C32H39N7O3S.C29H31FN8O3S/c1-34(2)29(28(43)25-7-5-6-8-27(25)45-34)42-30-21(19-26(32(42)44)31-35-15-18-41(31)4)20-36-33(39-30)38-23-11-9-22(10-12-23)37-24-13-16-40(3)17-14-24;1-22-8-6-11-28(22)29-18-24-20-36-34(37-25-13-15-26(16-14-25)39(2)27-10-7-17-35-21-27)38-32(24)41(33(29)42)31-19-23-9-4-5-12-30(23)45(43,44)40(31)3;1-4-21(5-2)27-18-23-20-34-32(35-24-10-12-25(13-11-24)38(3)26-14-16-33-17-15-26)36-30(23)39(31(27)40)29-19-22-8-6-7-9-28(22)43(41,42)37-29;1-18(36(2)3)22-14-20-17-32-29(33-21-8-9-25(23(30)16-21)37-12-10-31-11-13-37)34-27(20)38(28(22)39)26-15-19-6-4-5-7-24(19)35-42(26,40)41/h5-12,15,18-20,24,29,37H,13-14,16-17H2,1-4H3,(H,36,38,39);4-5,9,12-16,18,20,27,31,35H,6-8,10-11,17,19,21H2,1-3H3,(H,36,37,38);6-13,18,20-21,26,29,33,37H,4-5,14-17,19H2,1-3H3,(H,34,35,36);4-9,14,16-17,26,31,35H,1,10-13,15H2,2-3H3,(H,32,33,34)
• InChIKey: NCCSWCLFAVQQBP-UHFFFAOYSA-N
• XLogP: 18.58
• TPSA: 468.17 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 39
• Rotatable Bonds: 26
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2439.04
LogP ≤ 5	18.58
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1-(dimethylamino)ethenyl]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-pentan-3-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[1-(dimethylamino)ethenyl]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-pentan-3-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one (CID 159738309) is 6-[1-(dimethylamino)ethenyl]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-pentan-3-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[1-(dimethylamino)ethenyl]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-pentan-3-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[1-(dimethylamino)ethenyl]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-pentan-3-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(C2Cc3ccccc3NS2(=O)=O)c1=O)N(C)C.CC1=C(c2cc3cnc(Nc4ccc(N(C)C5CCCNC5)cc4)nc3n(C3Cc4ccccc4S(=O)(=O)N3C)c2=O)CCC1.CCC(CC)c1cc2cnc(Nc3ccc(N(C)C4CCNCC4)cc3)nc2n(C2Cc3ccccc3S(=O)(=O)N2)c1=O.CN1CCC(Nc2ccc(Nc3ncc4cc(-c5nccn5C)c(=O)n(C5C(=O)c6ccccc6SC5(C)C)c4n3)cc2)CC1.

What is the InChIKey of 6-[1-(dimethylamino)ethenyl]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-pentan-3-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is NCCSWCLFAVQQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N8O2S.C34H39N7O3S.C32H39N7O3S.C29H31FN8O3S/c1-34(2)29(28(43)25-7-5-6-8-27(25)45-34)42-30-21(19-26(32(42)44)31-35-15-18-41(31)4)20-36-33(39-30)38-23-11-9-22(10-12-23)37-24-13-16-40(3)17-14-24;1-22-8-6-11-28(22)29-18-24-20-36-34(37-25-13-15-26(16-14-25)39(2)27-10-7-17-35-21-27)38-32(24)41(33(29)42)31-19-23-9-4-5-12-30(23)45(43,44)40(31)3;1-4-21(5-2)27-18-23-20-34-32(35-24-10-12-25(13-11-24)38(3)26-14-16-33-17-15-26)36-30(23)39(31(27)40)29-19-22-8-6-7-9-28(22)43(41,42)37-29;1-18(36(2)3)22-14-20-17-32-29(33-21-8-9-25(23(30)16-21)37-12-10-31-11-13-37)34-27(20)38(28(22)39)26-15-19-6-4-5-7-24(19)35-42(26,40)41/h5-12,15,18-20,24,29,37H,13-14,16-17H2,1-4H3,(H,36,38,39);4-5,9,12-16,18,20,27,31,35H,6-8,10-11,17,19,21H2,1-3H3,(H,36,37,38);6-13,18,20-21,26,29,33,37H,4-5,14-17,19H2,1-3H3,(H,34,35,36);4-9,14,16-17,26,31,35H,1,10-13,15H2,2-3H3,(H,32,33,34).

What are the key properties of 6-[1-(dimethylamino)ethenyl]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-pentan-3-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?

6-[1-(dimethylamino)ethenyl]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-pentan-3-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2439.04 g/mol, XLogP of 18.58, 26 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(dimethylamino)ethenyl]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-pentan-3-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159738309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).