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;8-[(2-methylphenyl)methyl]-2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-[2-(2,2,2-trifluoroethylsulfonyl)cyclohexyl]pyrido[2,3-d]pyrimidin-7-one

C101H114F4N18O11S6 — CID 158195191

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;8-[(2-methylphenyl)methyl]-2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-[2-(2,2,2-trifluoroethylsulfonyl)cyclohexyl]pyrido[2,3-d]pyrimidin-7-one

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;8-[(2-methylphenyl)methyl]-2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-[2-(2,2,2-trifluoroethylsulfonyl)cyclohexyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158195191) has the molecular formula C101H114F4N18O11S6 and a molecular weight of 2024.53 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;8-[(2-methylphenyl)methyl]-2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-[2-(2,2,2-trifluoroethylsulfonyl)cyclohexyl]pyrido[2,3-d]pyrimidin-7-one.

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;8-[(2-methylphenyl)methyl]-2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-[2-(2,2,2-trifluoroethylsulfonyl)cyclohexyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158195191
• Molecular Formula: C101H114F4N18O11S6
• Molecular Weight: 2024.53 g/mol
• Exact Mass: 2022.72
• 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;8-[(2-methylphenyl)methyl]-2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-[2-(2,2,2-trifluoroethylsulfonyl)cyclohexyl]pyrido[2,3-d]pyrimidin-7-one
• 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.Cc1ccccc1Cn1c(=O)c(C2CCCCC2S(=O)(=O)CC(F)(F)F)cc2cnc(Cc3ccc(OC4CCN(C)CC4)cc3)nc21
• InChI: InChI=1S/C36H41F3N4O4S.C34H37N7O4S4.C31H36FN7O3S/c1-24-7-3-4-8-26(24)22-43-34-27(20-31(35(43)44)30-9-5-6-10-32(30)48(45,46)23-36(37,38)39)21-40-33(41-34)19-25-11-13-28(14-12-25)47-29-15-17-42(2)18-16-29;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/h3-4,7-8,11-14,20-21,29-30,32H,5-6,9-10,15-19,22-23H2,1-2H3;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)
• InChIKey: GAGGAOWFPNDPRM-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 339.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2024.53
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

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;8-[(2-methylphenyl)methyl]-2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-[2-(2,2,2-trifluoroethylsulfonyl)cyclohexyl]pyrido[2,3-d]pyrimidin-7-one?

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;8-[(2-methylphenyl)methyl]-2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-[2-(2,2,2-trifluoroethylsulfonyl)cyclohexyl]pyrido[2,3-d]pyrimidin-7-one (CID 158195191) 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;8-[(2-methylphenyl)methyl]-2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-[2-(2,2,2-trifluoroethylsulfonyl)cyclohexyl]pyrido[2,3-d]pyrimidin-7-one.

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;8-[(2-methylphenyl)methyl]-2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-[2-(2,2,2-trifluoroethylsulfonyl)cyclohexyl]pyrido[2,3-d]pyrimidin-7-one?

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;8-[(2-methylphenyl)methyl]-2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-[2-(2,2,2-trifluoroethylsulfonyl)cyclohexyl]pyrido[2,3-d]pyrimidin-7-one 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.Cc1ccccc1Cn1c(=O)c(C2CCCCC2S(=O)(=O)CC(F)(F)F)cc2cnc(Cc3ccc(OC4CCN(C)CC4)cc3)nc21.

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;8-[(2-methylphenyl)methyl]-2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-[2-(2,2,2-trifluoroethylsulfonyl)cyclohexyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is GAGGAOWFPNDPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N4O4S.C34H37N7O4S4.C31H36FN7O3S/c1-24-7-3-4-8-26(24)22-43-34-27(20-31(35(43)44)30-9-5-6-10-32(30)48(45,46)23-36(37,38)39)21-40-33(41-34)19-25-11-13-28(14-12-25)47-29-15-17-42(2)18-16-29;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/h3-4,7-8,11-14,20-21,29-30,32H,5-6,9-10,15-19,22-23H2,1-2H3;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).

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;8-[(2-methylphenyl)methyl]-2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-[2-(2,2,2-trifluoroethylsulfonyl)cyclohexyl]pyrido[2,3-d]pyrimidin-7-one?

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;8-[(2-methylphenyl)methyl]-2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-[2-(2,2,2-trifluoroethylsulfonyl)cyclohexyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2024.53 g/mol, XLogP of 15.13, 24 rotatable bonds, 3 hydrogen bond donors, and 30 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;8-[(2-methylphenyl)methyl]-2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-[2-(2,2,2-trifluoroethylsulfonyl)cyclohexyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158195191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).