6-[5-[2-(dimethylamino)ethyl-methylidene-oxo-λ6-sulfanyl]-3-methyl-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfinylpyrazol-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 hydrogen;hydrate

C109H133F4N25O10S4 — CID 159545054

About 6-[5-[2-(dimethylamino)ethyl-methylidene-oxo-λ6-sulfanyl]-3-methyl-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfinylpyrazol-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 hydrogen;hydrate

6-[5-[2-(dimethylamino)ethyl-methylidene-oxo-λ6-sulfanyl]-3-methyl-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfinylpyrazol-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 hydrogen;hydrate (PubChem CID 159545054) has the molecular formula C109H133F4N25O10S4 and a molecular weight of 2157.69 g/mol. Its IUPAC name is 6-[5-[2-(dimethylamino)ethyl-methylidene-oxo-λ6-sulfanyl]-3-methyl-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfinylpyrazol-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 hydrogen;hydrate.

Molecular Properties

• Compound Name: 6-[5-[2-(dimethylamino)ethyl-methylidene-oxo-λ6-sulfanyl]-3-methyl-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfinylpyrazol-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 hydrogen;hydrate
• PubChem CID: 159545054
• Molecular Formula: C109H133F4N25O10S4
• Molecular Weight: 2157.69 g/mol
• Exact Mass: 2155.95
• IUPAC Name: 6-[5-[2-(dimethylamino)ethyl-methylidene-oxo-λ6-sulfanyl]-3-methyl-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfinylpyrazol-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 hydrogen;hydrate
• SMILES: C=S(=O)(CCN(C)C)c1cnc(-c2cc3cnc(Nc4ccc(N(C)C5CCNCC5)cc4)nc3n(CCN3CCOCC3)c2=O)c(C)c1.C=S(=O)(c1ccccc1)c1ccc(-c2cc3cnc(Nc4ccc(NC5CCCN(C)C5)cc4)nc3n(CCN(C)S(C)(=O)=O)c2=O)c(F)c1.Cc1nn(S(=O)c2ccncc2)c(C)c1-c1cc2cnc(Nc3ccc(NC4CCN(C)CC4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.O.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C37H36F3N9O2S.C36H40FN7O4S2.C36H49N9O3S.H2O.3H2/c1-23-33(24(2)49(46-23)52(51)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;1-26-22-31(49(5,47)21-18-42(2)3)25-38-33(26)32-23-27-24-39-36(41-34(27)45(35(32)46)15-14-44-16-19-48-20-17-44)40-28-6-8-29(9-7-28)43(4)30-10-12-37-13-11-30;;;;/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);6-9,22-25,30,37H,5,10-21H2,1-4H3,(H,39,40,41);1H2;3*1H
• InChIKey: UOEKQJXOEHLOIJ-UHFFFAOYSA-N
• XLogP: 14.40
• TPSA: 404.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 32
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2157.69
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-(dimethylamino)ethyl-methylidene-oxo-λ6-sulfanyl]-3-methyl-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfinylpyrazol-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 hydrogen;hydrate?

The IUPAC name of 6-[5-[2-(dimethylamino)ethyl-methylidene-oxo-λ6-sulfanyl]-3-methyl-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfinylpyrazol-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 hydrogen;hydrate (CID 159545054) is 6-[5-[2-(dimethylamino)ethyl-methylidene-oxo-λ6-sulfanyl]-3-methyl-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfinylpyrazol-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 hydrogen;hydrate.

What is the SMILES notation for 6-[5-[2-(dimethylamino)ethyl-methylidene-oxo-λ6-sulfanyl]-3-methyl-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfinylpyrazol-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 hydrogen;hydrate?

The canonical SMILES for 6-[5-[2-(dimethylamino)ethyl-methylidene-oxo-λ6-sulfanyl]-3-methyl-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfinylpyrazol-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 hydrogen;hydrate is C=S(=O)(CCN(C)C)c1cnc(-c2cc3cnc(Nc4ccc(N(C)C5CCNCC5)cc4)nc3n(CCN3CCOCC3)c2=O)c(C)c1.C=S(=O)(c1ccccc1)c1ccc(-c2cc3cnc(Nc4ccc(NC5CCCN(C)C5)cc4)nc3n(CCN(C)S(C)(=O)=O)c2=O)c(F)c1.Cc1nn(S(=O)c2ccncc2)c(C)c1-c1cc2cnc(Nc3ccc(NC4CCN(C)CC4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.O.[H][H].[H][H].[H][H].

What is the InChIKey of 6-[5-[2-(dimethylamino)ethyl-methylidene-oxo-λ6-sulfanyl]-3-methyl-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfinylpyrazol-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 hydrogen;hydrate?

The InChIKey is UOEKQJXOEHLOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F3N9O2S.C36H40FN7O4S2.C36H49N9O3S.H2O.3H2/c1-23-33(24(2)49(46-23)52(51)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;1-26-22-31(49(5,47)21-18-42(2)3)25-38-33(26)32-23-27-24-39-36(41-34(27)45(35(32)46)15-14-44-16-19-48-20-17-44)40-28-6-8-29(9-7-28)43(4)30-10-12-37-13-11-30;;;;/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);6-9,22-25,30,37H,5,10-21H2,1-4H3,(H,39,40,41);1H2;3*1H.

What are the key properties of 6-[5-[2-(dimethylamino)ethyl-methylidene-oxo-λ6-sulfanyl]-3-methyl-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfinylpyrazol-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 hydrogen;hydrate?

6-[5-[2-(dimethylamino)ethyl-methylidene-oxo-λ6-sulfanyl]-3-methyl-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfinylpyrazol-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 hydrogen;hydrate has a molecular weight of 2157.69 g/mol, XLogP of 14.40, 32 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[2-(dimethylamino)ethyl-methylidene-oxo-λ6-sulfanyl]-3-methyl-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfinylpyrazol-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 hydrogen;hydrate is sourced from PubChem (CID 159545054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).