6-(2-chloro-4-methylphenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methylidenepyrido[2,3-d]pyrimidin-2-amine;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,2,3,4-tetrahydroquinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one

C126H131ClFN25O11S4 — CID 157114218

About 6-(2-chloro-4-methylphenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methylidenepyrido[2,3-d]pyrimidin-2-amine;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,2,3,4-tetrahydroquinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-4-methylphenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methylidenepyrido[2,3-d]pyrimidin-2-amine;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,2,3,4-tetrahydroquinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 157114218) has the molecular formula C126H131ClFN25O11S4 and a molecular weight of 2354.32 g/mol. Its IUPAC name is 6-(2-chloro-4-methylphenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methylidenepyrido[2,3-d]pyrimidin-2-amine;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,2,3,4-tetrahydroquinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-chloro-4-methylphenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methylidenepyrido[2,3-d]pyrimidin-2-amine;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,2,3,4-tetrahydroquinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 157114218
• Molecular Formula: C126H131ClFN25O11S4
• Molecular Weight: 2354.32 g/mol
• Exact Mass: 2351.90
• IUPAC Name: 6-(2-chloro-4-methylphenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methylidenepyrido[2,3-d]pyrimidin-2-amine;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,2,3,4-tetrahydroquinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C#Cc1cc2cnc(Nc3ccc(N(C)C4CCNCC4)cc3)nc2n(C2CNc3ccccc3C2)c1=O.C=C(c1cc2cnc(Nc3ccc(OC4CCN(C)C4)cc3)nc2n(C2Cc3ccccc3S(=O)(=O)N2C)c1=O)C1CCOCC1.C=C1C=Cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2N1C1Cc2ccccc2S(=O)(=O)C1(C)C.Cc1ccc(-c2cc3cnc(Nc4ccc(C5CNCCS5)cc4)nc3n(C3Cc4ccccc4N(C)S3(=O)=O)c2=O)c(Cl)c1
• InChI: InChI=1S/C34H38N6O5S.C33H31ClN6O3S2.C30H31N7O.C29H31FN6O2S/c1-22(23-13-16-44-17-14-23)29-18-25-20-35-34(36-26-8-10-27(11-9-26)45-28-12-15-38(2)21-28)37-32(25)40(33(29)41)31-19-24-6-4-5-7-30(24)46(42,43)39(31)3;1-20-7-12-25(27(34)15-20)26-16-23-18-36-33(37-24-10-8-21(9-11-24)29-19-35-13-14-44-29)38-31(23)40(32(26)41)30-17-22-5-3-4-6-28(22)39(2)45(30,42)43;1-3-20-16-22-18-33-30(34-23-8-10-24(11-9-23)36(2)25-12-14-31-15-13-25)35-28(22)37(29(20)38)26-17-21-6-4-5-7-27(21)32-19-26;1-19-8-9-21-18-32-28(33-22-10-11-24(23(30)17-22)35-14-12-31-13-15-35)34-27(21)36(19)26-16-20-6-4-5-7-25(20)39(37,38)29(26,2)3/h4-11,18,20,23,28,31H,1,12-17,19,21H2,2-3H3,(H,35,36,37);3-12,15-16,18,29-30,35H,13-14,17,19H2,1-2H3,(H,36,37,38);1,4-11,16,18,25-26,31-32H,12-15,17,19H2,2H3,(H,33,34,35);4-11,17-18,26,31H,1,12-16H2,2-3H3,(H,32,33,34)
• InChIKey: AHEXIXPQTDEPFB-UHFFFAOYSA-N
• XLogP: 18.70
• TPSA: 405.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 21
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2354.32
LogP ≤ 5	18.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

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-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methylidenepyrido[2,3-d]pyrimidin-2-amine;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,2,3,4-tetrahydroquinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-chloro-4-methylphenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methylidenepyrido[2,3-d]pyrimidin-2-amine;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,2,3,4-tetrahydroquinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one (CID 157114218) is 6-(2-chloro-4-methylphenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methylidenepyrido[2,3-d]pyrimidin-2-amine;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,2,3,4-tetrahydroquinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2-chloro-4-methylphenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methylidenepyrido[2,3-d]pyrimidin-2-amine;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,2,3,4-tetrahydroquinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2-chloro-4-methylphenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methylidenepyrido[2,3-d]pyrimidin-2-amine;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,2,3,4-tetrahydroquinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(Nc3ccc(N(C)C4CCNCC4)cc3)nc2n(C2CNc3ccccc3C2)c1=O.C=C(c1cc2cnc(Nc3ccc(OC4CCN(C)C4)cc3)nc2n(C2Cc3ccccc3S(=O)(=O)N2C)c1=O)C1CCOCC1.C=C1C=Cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2N1C1Cc2ccccc2S(=O)(=O)C1(C)C.Cc1ccc(-c2cc3cnc(Nc4ccc(C5CNCCS5)cc4)nc3n(C3Cc4ccccc4N(C)S3(=O)=O)c2=O)c(Cl)c1.

What is the InChIKey of 6-(2-chloro-4-methylphenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methylidenepyrido[2,3-d]pyrimidin-2-amine;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,2,3,4-tetrahydroquinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is AHEXIXPQTDEPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O5S.C33H31ClN6O3S2.C30H31N7O.C29H31FN6O2S/c1-22(23-13-16-44-17-14-23)29-18-25-20-35-34(36-26-8-10-27(11-9-26)45-28-12-15-38(2)21-28)37-32(25)40(33(29)41)31-19-24-6-4-5-7-30(24)46(42,43)39(31)3;1-20-7-12-25(27(34)15-20)26-16-23-18-36-33(37-24-10-8-21(9-11-24)29-19-35-13-14-44-29)38-31(23)40(32(26)41)30-17-22-5-3-4-6-28(22)39(2)45(30,42)43;1-3-20-16-22-18-33-30(34-23-8-10-24(11-9-23)36(2)25-12-14-31-15-13-25)35-28(22)37(29(20)38)26-17-21-6-4-5-7-27(21)32-19-26;1-19-8-9-21-18-32-28(33-22-10-11-24(23(30)17-22)35-14-12-31-13-15-35)34-27(21)36(19)26-16-20-6-4-5-7-25(20)39(37,38)29(26,2)3/h4-11,18,20,23,28,31H,1,12-17,19,21H2,2-3H3,(H,35,36,37);3-12,15-16,18,29-30,35H,13-14,17,19H2,1-2H3,(H,36,37,38);1,4-11,16,18,25-26,31-32H,12-15,17,19H2,2H3,(H,33,34,35);4-11,17-18,26,31H,1,12-16H2,2-3H3,(H,32,33,34).

What are the key properties of 6-(2-chloro-4-methylphenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methylidenepyrido[2,3-d]pyrimidin-2-amine;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,2,3,4-tetrahydroquinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one?

6-(2-chloro-4-methylphenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methylidenepyrido[2,3-d]pyrimidin-2-amine;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,2,3,4-tetrahydroquinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2354.32 g/mol, XLogP of 18.70, 21 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-methylphenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methylidenepyrido[2,3-d]pyrimidin-2-amine;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,2,3,4-tetrahydroquinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157114218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).