6-[2-chloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[4-methyl-2-(2,2,2-trifluoroethylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfonylpyrazol-4-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide

C138H149ClF7N29O14S7 — CID 159575009

About 6-[2-chloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[4-methyl-2-(2,2,2-trifluoroethylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfonylpyrazol-4-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide

6-[2-chloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[4-methyl-2-(2,2,2-trifluoroethylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfonylpyrazol-4-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide (PubChem CID 159575009) has the molecular formula C138H149ClF7N29O14S7 and a molecular weight of 2830.81 g/mol. Its IUPAC name is 6-[2-chloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[4-methyl-2-(2,2,2-trifluoroethylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfonylpyrazol-4-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: 6-[2-chloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[4-methyl-2-(2,2,2-trifluoroethylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfonylpyrazol-4-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide
• PubChem CID: 159575009
• Molecular Formula: C138H149ClF7N29O14S7
• Molecular Weight: 2830.81 g/mol
• Exact Mass: 2827.95
• IUPAC Name: 6-[2-chloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[4-methyl-2-(2,2,2-trifluoroethylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfonylpyrazol-4-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide
• SMILES: C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(OC5CCCN(C)C5)cc4)nc3n(CC)c2=O)c(Cl)c1)c1cncs1.C=S(=O)(c1ccccc1)c1ccc(-c2cc3cnc(Nc4ccc(NC5CCCN(C)C5)cc4)nc3n(CCN(C)S(C)(=O)=O)c2=O)c(F)c1.Cc1ccc(-c2cc3cnc(Nc4ccc(N(C)C5CCCNC5)cc4)nc3n(C3CCN(S(C)(O)O)CC3)c2=O)c(S(=O)CC(F)(F)F)c1.Cc1nn(S(=O)(=O)c2ccncc2)c(C)c1-c1cc2cnc(Nc3ccc(NC4CCN(C)CC4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O
• InChI: InChI=1S/C37H36F3N9O3S.C36H40FN7O4S2.C34H42F3N7O4S2.C31H31ClN6O3S2/c1-23-33(24(2)49(46-23)53(51,52)30-12-16-41-17-13-30)31-20-26-21-42-36(44-28-10-8-27(9-11-28)43-29-14-18-47(3)19-15-29)45-34(26)48(35(31)50)22-25-6-4-5-7-32(25)37(38,39)40;1-42-18-8-9-28(24-42)39-26-12-14-27(15-13-26)40-36-38-23-25-21-32(35(45)44(34(25)41-36)20-19-43(2)50(4,47)48)31-17-16-30(22-33(31)37)49(3,46)29-10-6-5-7-11-29;1-22-6-11-28(30(17-22)49(46)21-34(35,36)37)29-18-23-19-39-33(40-24-7-9-25(10-8-24)42(2)27-5-4-14-38-20-27)41-31(23)44(32(29)45)26-12-15-43(16-13-26)50(3,47)48;1-4-38-29-20(14-26(30(38)39)25-12-11-24(15-27(25)32)43(3,40)28-17-33-19-42-28)16-34-31(36-29)35-21-7-9-22(10-8-21)41-23-6-5-13-37(2)18-23/h4-13,16-17,20-21,29,43H,14-15,18-19,22H2,1-3H3,(H,42,44,45);5-7,10-17,21-23,28,39H,3,8-9,18-20,24H2,1-2,4H3,(H,38,40,41);6-11,17-19,26-27,38,47-48H,4-5,12-16,20-21H2,1-3H3,(H,39,40,41);7-12,14-17,19,23H,3-6,13,18H2,1-2H3,(H,34,35,36)
• InChIKey: MIHGDKOXUPSHGP-UHFFFAOYSA-N
• XLogP: 23.33
• TPSA: 507.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 43
• Rotatable Bonds: 37
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2830.81
LogP ≤ 5	23.33
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[4-methyl-2-(2,2,2-trifluoroethylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfonylpyrazol-4-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide?

The IUPAC name of 6-[2-chloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[4-methyl-2-(2,2,2-trifluoroethylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfonylpyrazol-4-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide (CID 159575009) is 6-[2-chloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[4-methyl-2-(2,2,2-trifluoroethylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfonylpyrazol-4-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide.

What is the SMILES notation for 6-[2-chloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[4-methyl-2-(2,2,2-trifluoroethylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfonylpyrazol-4-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide?

The canonical SMILES for 6-[2-chloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[4-methyl-2-(2,2,2-trifluoroethylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfonylpyrazol-4-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide is C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(OC5CCCN(C)C5)cc4)nc3n(CC)c2=O)c(Cl)c1)c1cncs1.C=S(=O)(c1ccccc1)c1ccc(-c2cc3cnc(Nc4ccc(NC5CCCN(C)C5)cc4)nc3n(CCN(C)S(C)(=O)=O)c2=O)c(F)c1.Cc1ccc(-c2cc3cnc(Nc4ccc(N(C)C5CCCNC5)cc4)nc3n(C3CCN(S(C)(O)O)CC3)c2=O)c(S(=O)CC(F)(F)F)c1.Cc1nn(S(=O)(=O)c2ccncc2)c(C)c1-c1cc2cnc(Nc3ccc(NC4CCN(C)CC4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.

What is the InChIKey of 6-[2-chloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[4-methyl-2-(2,2,2-trifluoroethylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfonylpyrazol-4-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide?

The InChIKey is MIHGDKOXUPSHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F3N9O3S.C36H40FN7O4S2.C34H42F3N7O4S2.C31H31ClN6O3S2/c1-23-33(24(2)49(46-23)53(51,52)30-12-16-41-17-13-30)31-20-26-21-42-36(44-28-10-8-27(9-11-28)43-29-14-18-47(3)19-15-29)45-34(26)48(35(31)50)22-25-6-4-5-7-32(25)37(38,39)40;1-42-18-8-9-28(24-42)39-26-12-14-27(15-13-26)40-36-38-23-25-21-32(35(45)44(34(25)41-36)20-19-43(2)50(4,47)48)31-17-16-30(22-33(31)37)49(3,46)29-10-6-5-7-11-29;1-22-6-11-28(30(17-22)49(46)21-34(35,36)37)29-18-23-19-39-33(40-24-7-9-25(10-8-24)42(2)27-5-4-14-38-20-27)41-31(23)44(32(29)45)26-12-15-43(16-13-26)50(3,47)48;1-4-38-29-20(14-26(30(38)39)25-12-11-24(15-27(25)32)43(3,40)28-17-33-19-42-28)16-34-31(36-29)35-21-7-9-22(10-8-21)41-23-6-5-13-37(2)18-23/h4-13,16-17,20-21,29,43H,14-15,18-19,22H2,1-3H3,(H,42,44,45);5-7,10-17,21-23,28,39H,3,8-9,18-20,24H2,1-2,4H3,(H,38,40,41);6-11,17-19,26-27,38,47-48H,4-5,12-16,20-21H2,1-3H3,(H,39,40,41);7-12,14-17,19,23H,3-6,13,18H2,1-2H3,(H,34,35,36).

What are the key properties of 6-[2-chloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[4-methyl-2-(2,2,2-trifluoroethylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfonylpyrazol-4-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide?

6-[2-chloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[4-methyl-2-(2,2,2-trifluoroethylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfonylpyrazol-4-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide has a molecular weight of 2830.81 g/mol, XLogP of 23.33, 37 rotatable bonds, 9 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[4-methyl-2-(2,2,2-trifluoroethylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfonylpyrazol-4-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 159575009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).