6-[2-chloro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[2-(dimethylamino)ethylsulfanyl]-4-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[1-(2-methoxyethylsulfanyl)-3,5-dimethylpyrazol-4-yl]-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate

C134H171ClF4N28O16S6 — CID 158349871

About 6-[2-chloro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[2-(dimethylamino)ethylsulfanyl]-4-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[1-(2-methoxyethylsulfanyl)-3,5-dimethylpyrazol-4-yl]-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate

6-[2-chloro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[2-(dimethylamino)ethylsulfanyl]-4-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[1-(2-methoxyethylsulfanyl)-3,5-dimethylpyrazol-4-yl]-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate (PubChem CID 158349871) has the molecular formula C134H171ClF4N28O16S6 and a molecular weight of 2733.87 g/mol. Its IUPAC name is 6-[2-chloro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[2-(dimethylamino)ethylsulfanyl]-4-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[1-(2-methoxyethylsulfanyl)-3,5-dimethylpyrazol-4-yl]-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate.

Molecular Properties

• Compound Name: 6-[2-chloro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[2-(dimethylamino)ethylsulfanyl]-4-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[1-(2-methoxyethylsulfanyl)-3,5-dimethylpyrazol-4-yl]-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate
• PubChem CID: 158349871
• Molecular Formula: C134H171ClF4N28O16S6
• Molecular Weight: 2733.87 g/mol
• Exact Mass: 2731.14
• IUPAC Name: 6-[2-chloro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[2-(dimethylamino)ethylsulfanyl]-4-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[1-(2-methoxyethylsulfanyl)-3,5-dimethylpyrazol-4-yl]-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate
• SMILES: C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(NC5CCCNC5)cc4)nc3n(CCN(C)S(C)(=O)=O)c2=O)c(F)c1)C(C)C.C=S(=O)(c1ccccc1)c1ccc(-c2cc3cnc(Nc4ccc(C5CN(C)CCO5)cc4)nc3n(CC)c2=O)c(Cl)c1.COCCSn1nc(C)c(-c2cc3cnc(Nc4ccc(NC5CCNCC5)cc4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)c1C.Cc1ccc(-c2cc3cnc(Nc4ccc(NC5CCN(C)C5)cc4)nc3n(C3CCN(S(C)(=O)=O)CC3)c2=O)c(SCCN(C)C)c1.O.O.O.O.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C35H46N8O3S2.C34H37F3N8O2S.C33H32ClN5O3S.C32H40FN7O4S2.4H2O.4H2/c1-24-6-11-30(32(20-24)47-19-18-40(2)3)31-21-25-22-36-35(38-27-9-7-26(8-10-27)37-28-12-15-41(4)23-28)39-33(25)43(34(31)44)29-13-16-42(17-14-29)48(5,45)46;1-21-30(22(2)45(43-21)48-17-16-47-3)28-18-24-19-39-33(41-26-10-8-25(9-11-26)40-27-12-14-38-15-13-27)42-31(24)44(32(28)46)20-23-6-4-5-7-29(23)34(35,36)37;1-4-39-31-23(20-35-33(37-31)36-24-12-10-22(11-13-24)30-21-38(2)16-17-42-30)18-28(32(39)40)27-15-14-26(19-29(27)34)43(3,41)25-8-6-5-7-9-25;1-21(2)45(4,42)26-12-13-27(29(33)18-26)28-17-22-19-35-32(38-30(22)40(31(28)41)16-15-39(3)46(5,43)44)37-24-10-8-23(9-11-24)36-25-7-6-14-34-20-25;;;;;;;;/h6-11,20-22,28-29,37H,12-19,23H2,1-5H3,(H,36,38,39);4-11,18-19,27,38,40H,12-17,20H2,1-3H3,(H,39,41,42);5-15,18-20,30H,3-4,16-17,21H2,1-2H3,(H,35,36,37);8-13,17-19,21,25,34,36H,4,6-7,14-16,20H2,1-3,5H3,(H,35,37,38);4*1H2;4*1H
• InChIKey: IMAGGOLBQXTSRV-UHFFFAOYSA-N
• XLogP: 18.84
• TPSA: 580.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 40
• Rotatable Bonds: 40
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2733.87
LogP ≤ 5	18.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[2-(dimethylamino)ethylsulfanyl]-4-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[1-(2-methoxyethylsulfanyl)-3,5-dimethylpyrazol-4-yl]-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate?

The IUPAC name of 6-[2-chloro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[2-(dimethylamino)ethylsulfanyl]-4-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[1-(2-methoxyethylsulfanyl)-3,5-dimethylpyrazol-4-yl]-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate (CID 158349871) is 6-[2-chloro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[2-(dimethylamino)ethylsulfanyl]-4-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[1-(2-methoxyethylsulfanyl)-3,5-dimethylpyrazol-4-yl]-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate.

What is the SMILES notation for 6-[2-chloro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[2-(dimethylamino)ethylsulfanyl]-4-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[1-(2-methoxyethylsulfanyl)-3,5-dimethylpyrazol-4-yl]-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate?

The canonical SMILES for 6-[2-chloro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[2-(dimethylamino)ethylsulfanyl]-4-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[1-(2-methoxyethylsulfanyl)-3,5-dimethylpyrazol-4-yl]-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate is C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(NC5CCCNC5)cc4)nc3n(CCN(C)S(C)(=O)=O)c2=O)c(F)c1)C(C)C.C=S(=O)(c1ccccc1)c1ccc(-c2cc3cnc(Nc4ccc(C5CN(C)CCO5)cc4)nc3n(CC)c2=O)c(Cl)c1.COCCSn1nc(C)c(-c2cc3cnc(Nc4ccc(NC5CCNCC5)cc4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)c1C.Cc1ccc(-c2cc3cnc(Nc4ccc(NC5CCN(C)C5)cc4)nc3n(C3CCN(S(C)(=O)=O)CC3)c2=O)c(SCCN(C)C)c1.O.O.O.O.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 6-[2-chloro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[2-(dimethylamino)ethylsulfanyl]-4-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[1-(2-methoxyethylsulfanyl)-3,5-dimethylpyrazol-4-yl]-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate?

The InChIKey is IMAGGOLBQXTSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N8O3S2.C34H37F3N8O2S.C33H32ClN5O3S.C32H40FN7O4S2.4H2O.4H2/c1-24-6-11-30(32(20-24)47-19-18-40(2)3)31-21-25-22-36-35(38-27-9-7-26(8-10-27)37-28-12-15-41(4)23-28)39-33(25)43(34(31)44)29-13-16-42(17-14-29)48(5,45)46;1-21-30(22(2)45(43-21)48-17-16-47-3)28-18-24-19-39-33(41-26-10-8-25(9-11-26)40-27-12-14-38-15-13-27)42-31(24)44(32(28)46)20-23-6-4-5-7-29(23)34(35,36)37;1-4-39-31-23(20-35-33(37-31)36-24-12-10-22(11-13-24)30-21-38(2)16-17-42-30)18-28(32(39)40)27-15-14-26(19-29(27)34)43(3,41)25-8-6-5-7-9-25;1-21(2)45(4,42)26-12-13-27(29(33)18-26)28-17-22-19-35-32(38-30(22)40(31(28)41)16-15-39(3)46(5,43)44)37-24-10-8-23(9-11-24)36-25-7-6-14-34-20-25;;;;;;;;/h6-11,20-22,28-29,37H,12-19,23H2,1-5H3,(H,36,38,39);4-11,18-19,27,38,40H,12-17,20H2,1-3H3,(H,39,41,42);5-15,18-20,30H,3-4,16-17,21H2,1-2H3,(H,35,36,37);8-13,17-19,21,25,34,36H,4,6-7,14-16,20H2,1-3,5H3,(H,35,37,38);4*1H2;4*1H.

What are the key properties of 6-[2-chloro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[2-(dimethylamino)ethylsulfanyl]-4-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[1-(2-methoxyethylsulfanyl)-3,5-dimethylpyrazol-4-yl]-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate?

6-[2-chloro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[2-(dimethylamino)ethylsulfanyl]-4-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[1-(2-methoxyethylsulfanyl)-3,5-dimethylpyrazol-4-yl]-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate has a molecular weight of 2733.87 g/mol, XLogP of 18.84, 40 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[2-(dimethylamino)ethylsulfanyl]-4-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[1-(2-methoxyethylsulfanyl)-3,5-dimethylpyrazol-4-yl]-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate is sourced from PubChem (CID 158349871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).