6-[4-(benzenesulfinyl)-2,6-dichlorophenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(2,2-difluoropropylsulfinyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfinyl]-2-(trifluoromethyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(1-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;molecular hydrogen;dihydrate

C130H145Cl2F9N26O14S6 — CID 157159928

About 6-[4-(benzenesulfinyl)-2,6-dichlorophenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(2,2-difluoropropylsulfinyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfinyl]-2-(trifluoromethyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(1-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;molecular hydrogen;dihydrate

6-[4-(benzenesulfinyl)-2,6-dichlorophenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(2,2-difluoropropylsulfinyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfinyl]-2-(trifluoromethyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(1-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;molecular hydrogen;dihydrate (PubChem CID 157159928) has the molecular formula C130H145Cl2F9N26O14S6 and a molecular weight of 2730.05 g/mol. Its IUPAC name is 6-[4-(benzenesulfinyl)-2,6-dichlorophenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(2,2-difluoropropylsulfinyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfinyl]-2-(trifluoromethyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(1-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;molecular hydrogen;dihydrate.

Molecular Properties

• Compound Name: 6-[4-(benzenesulfinyl)-2,6-dichlorophenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(2,2-difluoropropylsulfinyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfinyl]-2-(trifluoromethyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(1-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;molecular hydrogen;dihydrate
• PubChem CID: 157159928
• Molecular Formula: C130H145Cl2F9N26O14S6
• Molecular Weight: 2730.05 g/mol
• Exact Mass: 2726.90
• IUPAC Name: 6-[4-(benzenesulfinyl)-2,6-dichlorophenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(2,2-difluoropropylsulfinyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfinyl]-2-(trifluoromethyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(1-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;molecular hydrogen;dihydrate
• SMILES: C.CC(C)n1c(=O)c(-c2cccc(S(=O)CC(C)(F)F)c2)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.CCn1c(=O)c(-c2nccn2S(=O)(=O)c2ccncc2)cc2cnc(Nc3ccc(C4CNCCS4)cc3)nc21.CN(C)CCS(=O)c1ccc(-c2cc3cnc(Nc4ccc(OC5CCNCC5)cc4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)c(C(F)(F)F)c1.CN1CCC(Oc2ccc(Nc3ncc4cc(-c5c(Cl)cc(S(=O)c6ccccc6)cc5Cl)c(=O)n(C5CCN(S(C)=O)CC5)c4n3)cc2)C1.O.O.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C37H36F6N6O3S.C36H36Cl2N6O4S2.C29H31F3N6O2S.C27H26N8O3S2.CH4.2H2O.4H2/c1-48(2)17-18-53(51)28-11-12-29(32(20-28)37(41,42)43)30-19-24-21-45-35(46-25-7-9-26(10-8-25)52-27-13-15-44-16-14-27)47-33(24)49(34(30)50)22-23-5-3-4-6-31(23)36(38,39)40;1-42-15-14-27(22-42)48-26-10-8-24(9-11-26)40-36-39-21-23-18-30(35(45)44(34(23)41-36)25-12-16-43(17-13-25)49(2)46)33-31(37)19-29(20-32(33)38)50(47)28-6-4-3-5-7-28;1-18(2)38-26-20(14-23(27(38)39)19-5-4-6-22(13-19)41(40)17-29(3,31)32)16-34-28(36-26)35-21-7-8-25(24(30)15-21)37-11-9-33-10-12-37;1-2-34-24-19(16-31-27(33-24)32-20-5-3-18(4-6-20)23-17-29-12-14-39-23)15-22(26(34)36)25-30-11-13-35(25)40(37,38)21-7-9-28-10-8-21;;;;;;;/h3-12,19-21,27,44H,13-18,22H2,1-2H3,(H,45,46,47);3-11,18-21,25,27H,12-17,22H2,1-2H3,(H,39,40,41);4-8,13-16,18,33H,9-12,17H2,1-3H3,(H,34,35,36);3-11,13,15-16,23,29H,2,12,14,17H2,1H3,(H,31,32,33);1H4;2*1H2;4*1H
• InChIKey: MGCULTLTUWSORE-UHFFFAOYSA-N
• XLogP: 22.27
• TPSA: 502.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 38
• Rotatable Bonds: 35
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2730.05
LogP ≤ 5	22.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(benzenesulfinyl)-2,6-dichlorophenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(2,2-difluoropropylsulfinyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfinyl]-2-(trifluoromethyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(1-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;molecular hydrogen;dihydrate?

The IUPAC name of 6-[4-(benzenesulfinyl)-2,6-dichlorophenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(2,2-difluoropropylsulfinyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfinyl]-2-(trifluoromethyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(1-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;molecular hydrogen;dihydrate (CID 157159928) is 6-[4-(benzenesulfinyl)-2,6-dichlorophenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(2,2-difluoropropylsulfinyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfinyl]-2-(trifluoromethyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(1-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;molecular hydrogen;dihydrate.

What is the SMILES notation for 6-[4-(benzenesulfinyl)-2,6-dichlorophenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(2,2-difluoropropylsulfinyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfinyl]-2-(trifluoromethyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(1-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;molecular hydrogen;dihydrate?

The canonical SMILES for 6-[4-(benzenesulfinyl)-2,6-dichlorophenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(2,2-difluoropropylsulfinyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfinyl]-2-(trifluoromethyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(1-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;molecular hydrogen;dihydrate is C.CC(C)n1c(=O)c(-c2cccc(S(=O)CC(C)(F)F)c2)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.CCn1c(=O)c(-c2nccn2S(=O)(=O)c2ccncc2)cc2cnc(Nc3ccc(C4CNCCS4)cc3)nc21.CN(C)CCS(=O)c1ccc(-c2cc3cnc(Nc4ccc(OC5CCNCC5)cc4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)c(C(F)(F)F)c1.CN1CCC(Oc2ccc(Nc3ncc4cc(-c5c(Cl)cc(S(=O)c6ccccc6)cc5Cl)c(=O)n(C5CCN(S(C)=O)CC5)c4n3)cc2)C1.O.O.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 6-[4-(benzenesulfinyl)-2,6-dichlorophenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(2,2-difluoropropylsulfinyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfinyl]-2-(trifluoromethyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(1-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;molecular hydrogen;dihydrate?

The InChIKey is MGCULTLTUWSORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F6N6O3S.C36H36Cl2N6O4S2.C29H31F3N6O2S.C27H26N8O3S2.CH4.2H2O.4H2/c1-48(2)17-18-53(51)28-11-12-29(32(20-28)37(41,42)43)30-19-24-21-45-35(46-25-7-9-26(10-8-25)52-27-13-15-44-16-14-27)47-33(24)49(34(30)50)22-23-5-3-4-6-31(23)36(38,39)40;1-42-15-14-27(22-42)48-26-10-8-24(9-11-26)40-36-39-21-23-18-30(35(45)44(34(23)41-36)25-12-16-43(17-13-25)49(2)46)33-31(37)19-29(20-32(33)38)50(47)28-6-4-3-5-7-28;1-18(2)38-26-20(14-23(27(38)39)19-5-4-6-22(13-19)41(40)17-29(3,31)32)16-34-28(36-26)35-21-7-8-25(24(30)15-21)37-11-9-33-10-12-37;1-2-34-24-19(16-31-27(33-24)32-20-5-3-18(4-6-20)23-17-29-12-14-39-23)15-22(26(34)36)25-30-11-13-35(25)40(37,38)21-7-9-28-10-8-21;;;;;;;/h3-12,19-21,27,44H,13-18,22H2,1-2H3,(H,45,46,47);3-11,18-21,25,27H,12-17,22H2,1-2H3,(H,39,40,41);4-8,13-16,18,33H,9-12,17H2,1-3H3,(H,34,35,36);3-11,13,15-16,23,29H,2,12,14,17H2,1H3,(H,31,32,33);1H4;2*1H2;4*1H.

What are the key properties of 6-[4-(benzenesulfinyl)-2,6-dichlorophenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(2,2-difluoropropylsulfinyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfinyl]-2-(trifluoromethyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(1-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;molecular hydrogen;dihydrate?

6-[4-(benzenesulfinyl)-2,6-dichlorophenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(2,2-difluoropropylsulfinyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfinyl]-2-(trifluoromethyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(1-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;molecular hydrogen;dihydrate has a molecular weight of 2730.05 g/mol, XLogP of 22.27, 35 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(benzenesulfinyl)-2,6-dichlorophenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(2,2-difluoropropylsulfinyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfinyl]-2-(trifluoromethyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(1-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;molecular hydrogen;dihydrate is sourced from PubChem (CID 157159928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).