6-(2-chloro-4-methylphenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-7-methylidene-N-[4-(4-methylthiomorpholin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one

C131H136ClN23O15S5 — CID 157261838

About 6-(2-chloro-4-methylphenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-7-methylidene-N-[4-(4-methylthiomorpholin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-4-methylphenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-7-methylidene-N-[4-(4-methylthiomorpholin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 157261838) has the molecular formula C131H136ClN23O15S5 and a molecular weight of 2468.46 g/mol. Its IUPAC name is 6-(2-chloro-4-methylphenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-7-methylidene-N-[4-(4-methylthiomorpholin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-chloro-4-methylphenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-7-methylidene-N-[4-(4-methylthiomorpholin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 157261838
• Molecular Formula: C131H136ClN23O15S5
• Molecular Weight: 2468.46 g/mol
• Exact Mass: 2465.89
• IUPAC Name: 6-(2-chloro-4-methylphenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-7-methylidene-N-[4-(4-methylthiomorpholin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc2n(C2Cc3ccccc3CS2(=O)=O)c1=O)C1CCOCC1.C=C1C=Cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc2N1C1Cc2ccccc2S(=O)(=O)N1.Cc1ccc(-c2cc3cnc(Nc4ccc(OC5CCN(C)CC5)cc4)nc3n(C3Cc4ccccc4NS3(=O)=O)c2=O)c(Cl)c1.Cc1ccccc1Oc1cc2cnc(Nc3ccc(N(C)C4CCCNC4)cc3)nc2n(C2Cc3ccccc3S(=O)(=O)C2)c1=O
• InChI: InChI=1S/C35H36N6O4S.C35H39N5O5S.C34H33ClN6O4S.C27H28N6O2S2/c1-23-8-3-5-11-30(23)45-31-19-25-20-37-35(38-26-13-15-27(16-14-26)40(2)28-10-7-17-36-21-28)39-33(25)41(34(31)42)29-18-24-9-4-6-12-32(24)46(43,44)22-29;1-23(24-13-16-44-17-14-24)31-18-27-20-36-35(37-28-9-11-29(12-10-28)45-30-8-5-15-39(2)21-30)38-33(27)40(34(31)41)32-19-25-6-3-4-7-26(25)22-46(32,42)43;1-21-7-12-27(29(35)17-21)28-18-23-20-36-34(37-24-8-10-25(11-9-24)45-26-13-15-40(2)16-14-26)38-32(23)41(33(28)42)31-19-22-5-3-4-6-30(22)39-46(31,43)44;1-18-7-8-21-16-28-27(29-22-11-9-19(10-12-22)23-17-32(2)13-14-36-23)30-26(21)33(18)25-15-20-5-3-4-6-24(20)37(34,35)31-25/h3-6,8-9,11-16,19-20,28-29,36H,7,10,17-18,21-22H2,1-2H3,(H,37,38,39);3-4,6-7,9-12,18,20,24,30,32H,1,5,8,13-17,19,21-22H2,2H3,(H,36,37,38);3-12,17-18,20,26,31,39H,13-16,19H2,1-2H3,(H,36,37,38);3-12,16,23,25,31H,1,13-15,17H2,2H3,(H,28,29,30)
• InChIKey: AXNYHEFMMWYWMA-UHFFFAOYSA-N
• XLogP: 20.79
• TPSA: 443.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 24
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2468.46
LogP ≤ 5	20.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-methylphenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-7-methylidene-N-[4-(4-methylthiomorpholin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-chloro-4-methylphenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-7-methylidene-N-[4-(4-methylthiomorpholin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one (CID 157261838) is 6-(2-chloro-4-methylphenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-7-methylidene-N-[4-(4-methylthiomorpholin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2-chloro-4-methylphenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-7-methylidene-N-[4-(4-methylthiomorpholin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2-chloro-4-methylphenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-7-methylidene-N-[4-(4-methylthiomorpholin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc2n(C2Cc3ccccc3CS2(=O)=O)c1=O)C1CCOCC1.C=C1C=Cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc2N1C1Cc2ccccc2S(=O)(=O)N1.Cc1ccc(-c2cc3cnc(Nc4ccc(OC5CCN(C)CC5)cc4)nc3n(C3Cc4ccccc4NS3(=O)=O)c2=O)c(Cl)c1.Cc1ccccc1Oc1cc2cnc(Nc3ccc(N(C)C4CCCNC4)cc3)nc2n(C2Cc3ccccc3S(=O)(=O)C2)c1=O.

What is the InChIKey of 6-(2-chloro-4-methylphenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-7-methylidene-N-[4-(4-methylthiomorpholin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is AXNYHEFMMWYWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O4S.C35H39N5O5S.C34H33ClN6O4S.C27H28N6O2S2/c1-23-8-3-5-11-30(23)45-31-19-25-20-37-35(38-26-13-15-27(16-14-26)40(2)28-10-7-17-36-21-28)39-33(25)41(34(31)42)29-18-24-9-4-6-12-32(24)46(43,44)22-29;1-23(24-13-16-44-17-14-24)31-18-27-20-36-35(37-28-9-11-29(12-10-28)45-30-8-5-15-39(2)21-30)38-33(27)40(34(31)41)32-19-25-6-3-4-7-26(25)22-46(32,42)43;1-21-7-12-27(29(35)17-21)28-18-23-20-36-34(37-24-8-10-25(11-9-24)45-26-13-15-40(2)16-14-26)38-32(23)41(33(28)42)31-19-22-5-3-4-6-30(22)39-46(31,43)44;1-18-7-8-21-16-28-27(29-22-11-9-19(10-12-22)23-17-32(2)13-14-36-23)30-26(21)33(18)25-15-20-5-3-4-6-24(20)37(34,35)31-25/h3-6,8-9,11-16,19-20,28-29,36H,7,10,17-18,21-22H2,1-2H3,(H,37,38,39);3-4,6-7,9-12,18,20,24,30,32H,1,5,8,13-17,19,21-22H2,2H3,(H,36,37,38);3-12,17-18,20,26,31,39H,13-16,19H2,1-2H3,(H,36,37,38);3-12,16,23,25,31H,1,13-15,17H2,2H3,(H,28,29,30).

What are the key properties of 6-(2-chloro-4-methylphenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-7-methylidene-N-[4-(4-methylthiomorpholin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?

6-(2-chloro-4-methylphenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-7-methylidene-N-[4-(4-methylthiomorpholin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2468.46 g/mol, XLogP of 20.79, 24 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-methylphenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-7-methylidene-N-[4-(4-methylthiomorpholin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157261838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).