6-[4-[2-(dimethylamino)ethylsulfinyl]-2-methylphenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[3-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate

C137H153F4N25O15S5 — CID 159800205

About 6-[4-[2-(dimethylamino)ethylsulfinyl]-2-methylphenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[3-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate

6-[4-[2-(dimethylamino)ethylsulfinyl]-2-methylphenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[3-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate (PubChem CID 159800205) has the molecular formula C137H153F4N25O15S5 and a molecular weight of 2626.22 g/mol. Its IUPAC name is 6-[4-[2-(dimethylamino)ethylsulfinyl]-2-methylphenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[3-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate.

Molecular Properties

• Compound Name: 6-[4-[2-(dimethylamino)ethylsulfinyl]-2-methylphenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[3-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate
• PubChem CID: 159800205
• Molecular Formula: C137H153F4N25O15S5
• Molecular Weight: 2626.22 g/mol
• Exact Mass: 2624.05
• IUPAC Name: 6-[4-[2-(dimethylamino)ethylsulfinyl]-2-methylphenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[3-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate
• SMILES: C=S(=O)(c1ccccc1)c1cnc(-c2cc3cnc(Nc4ccc(OC5CCCNC5)cc4)nc3n(CC)c2=O)c(C)c1.C=S(=O)(c1ccncc1)c1ccc(-c2cc3cnc(Nc4ccc(OC5CCNCC5)cc4)nc3n(C(C)C)c2=O)c(F)c1.COCCS(=O)(=O)c1cccc(-c2cc3cnc(Nc4ccc(NC5CCN(C)C5)cc4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)c1C.CSN1CCC(n2c(=O)c(-c3ccc(S(=O)CCN(C)C)cc3C)cc3cnc(Nc4ccc(C5CN(C)CCO5)cc4)nc32)CC1.O.O
• InChI: InChI=1S/C36H37F3N6O4S.C35H45N7O3S2.C33H33FN6O3S.C33H34N6O3S.2H2O/c1-23-29(8-6-10-32(23)50(47,48)18-17-49-3)30-19-25-20-40-35(42-27-13-11-26(12-14-27)41-28-15-16-44(2)22-28)43-33(25)45(34(30)46)21-24-7-4-5-9-31(24)36(37,38)39;1-24-20-29(47(44)19-17-39(2)3)10-11-30(24)31-21-26-22-36-35(37-27-8-6-25(7-9-27)32-23-40(4)16-18-45-32)38-33(26)42(34(31)43)28-12-14-41(46-5)15-13-28;1-21(2)40-31-22(20-37-33(39-31)38-23-4-6-24(7-5-23)43-25-10-14-35-15-11-25)18-29(32(40)41)28-9-8-27(19-30(28)34)44(3,42)26-12-16-36-17-13-26;1-4-39-31-23(19-36-33(38-31)37-24-12-14-25(15-13-24)42-26-9-8-16-34-20-26)18-29(32(39)40)30-22(2)17-28(21-35-30)43(3,41)27-10-6-5-7-11-27;;/h4-14,19-20,28,41H,15-18,21-22H2,1-3H3,(H,40,42,43);6-11,20-22,28,32H,12-19,23H2,1-5H3,(H,36,37,38);4-9,12-13,16-21,25,35H,3,10-11,14-15H2,1-2H3,(H,37,38,39);5-7,10-15,17-19,21,26,34H,3-4,8-9,16,20H2,1-2H3,(H,36,37,38);2*1H2
• InChIKey: SCHUETIWOVOOBT-UHFFFAOYSA-N
• XLogP: 20.33
• TPSA: 499.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 39
• Rotatable Bonds: 37
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2626.22
LogP ≤ 5	20.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(dimethylamino)ethylsulfinyl]-2-methylphenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[3-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate?

The IUPAC name of 6-[4-[2-(dimethylamino)ethylsulfinyl]-2-methylphenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[3-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate (CID 159800205) is 6-[4-[2-(dimethylamino)ethylsulfinyl]-2-methylphenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[3-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate.

What is the SMILES notation for 6-[4-[2-(dimethylamino)ethylsulfinyl]-2-methylphenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[3-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate?

The canonical SMILES for 6-[4-[2-(dimethylamino)ethylsulfinyl]-2-methylphenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[3-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate is C=S(=O)(c1ccccc1)c1cnc(-c2cc3cnc(Nc4ccc(OC5CCCNC5)cc4)nc3n(CC)c2=O)c(C)c1.C=S(=O)(c1ccncc1)c1ccc(-c2cc3cnc(Nc4ccc(OC5CCNCC5)cc4)nc3n(C(C)C)c2=O)c(F)c1.COCCS(=O)(=O)c1cccc(-c2cc3cnc(Nc4ccc(NC5CCN(C)C5)cc4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)c1C.CSN1CCC(n2c(=O)c(-c3ccc(S(=O)CCN(C)C)cc3C)cc3cnc(Nc4ccc(C5CN(C)CCO5)cc4)nc32)CC1.O.O.

What is the InChIKey of 6-[4-[2-(dimethylamino)ethylsulfinyl]-2-methylphenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[3-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate?

The InChIKey is SCHUETIWOVOOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N6O4S.C35H45N7O3S2.C33H33FN6O3S.C33H34N6O3S.2H2O/c1-23-29(8-6-10-32(23)50(47,48)18-17-49-3)30-19-25-20-40-35(42-27-13-11-26(12-14-27)41-28-15-16-44(2)22-28)43-33(25)45(34(30)46)21-24-7-4-5-9-31(24)36(37,38)39;1-24-20-29(47(44)19-17-39(2)3)10-11-30(24)31-21-26-22-36-35(37-27-8-6-25(7-9-27)32-23-40(4)16-18-45-32)38-33(26)42(34(31)43)28-12-14-41(46-5)15-13-28;1-21(2)40-31-22(20-37-33(39-31)38-23-4-6-24(7-5-23)43-25-10-14-35-15-11-25)18-29(32(40)41)28-9-8-27(19-30(28)34)44(3,42)26-12-16-36-17-13-26;1-4-39-31-23(19-36-33(38-31)37-24-12-14-25(15-13-24)42-26-9-8-16-34-20-26)18-29(32(39)40)30-22(2)17-28(21-35-30)43(3,41)27-10-6-5-7-11-27;;/h4-14,19-20,28,41H,15-18,21-22H2,1-3H3,(H,40,42,43);6-11,20-22,28,32H,12-19,23H2,1-5H3,(H,36,37,38);4-9,12-13,16-21,25,35H,3,10-11,14-15H2,1-2H3,(H,37,38,39);5-7,10-15,17-19,21,26,34H,3-4,8-9,16,20H2,1-2H3,(H,36,37,38);2*1H2.

What are the key properties of 6-[4-[2-(dimethylamino)ethylsulfinyl]-2-methylphenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[3-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate?

6-[4-[2-(dimethylamino)ethylsulfinyl]-2-methylphenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[3-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate has a molecular weight of 2626.22 g/mol, XLogP of 20.33, 37 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-(dimethylamino)ethylsulfinyl]-2-methylphenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[3-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate is sourced from PubChem (CID 159800205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).