8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

C100H110F7N19O11S6 — CID 159011604

About 8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (PubChem CID 159011604) has the molecular formula C100H110F7N19O11S6 and a molecular weight of 2079.49 g/mol. Its IUPAC name is 8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

Molecular Properties

• Compound Name: 8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• PubChem CID: 159011604
• Molecular Formula: C100H110F7N19O11S6
• Molecular Weight: 2079.49 g/mol
• Exact Mass: 2077.68
• IUPAC Name: 8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• SMILES: C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(C5CN(C)CCS5)cc4)nc3n(C3CCN(S(C)(=O)=O)CC3)c2=O)cc1)c1cncs1.C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(N5CCNC(C)C5)c(F)c4)nc3n(CC)c2=O)nc1)C1CCOCC1.CN1CCC(Oc2ccc(Nc3ncc4cc(-c5ccccc5S(=O)(=O)CC(F)(F)F)c(=O)n(Cc5ccccc5C(F)(F)F)c4n3)cc2)CC1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C35H31F6N5O4S.C34H37N7O4S4.C31H36FN7O3S.3H2/c1-45-16-14-26(15-17-45)50-25-12-10-24(11-13-25)43-33-42-19-23-18-28(27-7-3-5-9-30(27)51(48,49)21-34(36,37)38)32(47)46(31(23)44-33)20-22-6-2-4-8-29(22)35(39,40)41;1-39-16-17-46-30(21-39)24-4-8-26(9-5-24)37-34-36-19-25-18-29(23-6-10-28(11-7-23)48(2,43)31-20-35-22-47-31)33(42)41(32(25)38-34)27-12-14-40(15-13-27)49(3,44)45;1-4-39-29-21(15-25(30(39)40)27-7-6-24(18-34-27)43(3,41)23-9-13-42-14-10-23)17-35-31(37-29)36-22-5-8-28(26(32)16-22)38-12-11-33-20(2)19-38;;;/h2-13,18-19,26H,14-17,20-21H2,1H3,(H,42,43,44);4-11,18-20,22,27,30H,2,12-17,21H2,1,3H3,(H,36,37,38);5-8,15-18,20,23,33H,3-4,9-14,19H2,1-2H3,(H,35,36,37);3*1H
• InChIKey: JSOCSUWLXFPKGS-UHFFFAOYSA-N
• XLogP: 16.73
• TPSA: 351.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2079.49
LogP ≤ 5	16.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The IUPAC name of 8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (CID 159011604) is 8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

What is the SMILES notation for 8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The canonical SMILES for 8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(C5CN(C)CCS5)cc4)nc3n(C3CCN(S(C)(=O)=O)CC3)c2=O)cc1)c1cncs1.C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(N5CCNC(C)C5)c(F)c4)nc3n(CC)c2=O)nc1)C1CCOCC1.CN1CCC(Oc2ccc(Nc3ncc4cc(-c5ccccc5S(=O)(=O)CC(F)(F)F)c(=O)n(Cc5ccccc5C(F)(F)F)c4n3)cc2)CC1.[H][H].[H][H].[H][H].

What is the InChIKey of 8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The InChIKey is JSOCSUWLXFPKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F6N5O4S.C34H37N7O4S4.C31H36FN7O3S.3H2/c1-45-16-14-26(15-17-45)50-25-12-10-24(11-13-25)43-33-42-19-23-18-28(27-7-3-5-9-30(27)51(48,49)21-34(36,37)38)32(47)46(31(23)44-33)20-22-6-2-4-8-29(22)35(39,40)41;1-39-16-17-46-30(21-39)24-4-8-26(9-5-24)37-34-36-19-25-18-29(23-6-10-28(11-7-23)48(2,43)31-20-35-22-47-31)33(42)41(32(25)38-34)27-12-14-40(15-13-27)49(3,44)45;1-4-39-29-21(15-25(30(39)40)27-7-6-24(18-34-27)43(3,41)23-9-13-42-14-10-23)17-35-31(37-29)36-22-5-8-28(26(32)16-22)38-12-11-33-20(2)19-38;;;/h2-13,18-19,26H,14-17,20-21H2,1H3,(H,42,43,44);4-11,18-20,22,27,30H,2,12-17,21H2,1,3H3,(H,36,37,38);5-8,15-18,20,23,33H,3-4,9-14,19H2,1-2H3,(H,35,36,37);3*1H.

What are the key properties of 8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen has a molecular weight of 2079.49 g/mol, XLogP of 16.73, 24 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is sourced from PubChem (CID 159011604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).