6-(3-ethylsulfonyl-2-methylphenyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one

C134H141F4N27O10S7 — CID 159141808

About 6-(3-ethylsulfonyl-2-methylphenyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one

6-(3-ethylsulfonyl-2-methylphenyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159141808) has the molecular formula C134H141F4N27O10S7 and a molecular weight of 2590.24 g/mol. Its IUPAC name is 6-(3-ethylsulfonyl-2-methylphenyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(3-ethylsulfonyl-2-methylphenyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159141808
• Molecular Formula: C134H141F4N27O10S7
• Molecular Weight: 2590.24 g/mol
• Exact Mass: 2587.93
• IUPAC Name: 6-(3-ethylsulfonyl-2-methylphenyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(CC5CCCNC5)cc4)nc3n(Cc3nccs3)c2=O)c(F)c1)C1CCN(C)CC1.C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n(CC(F)(F)F)c2=O)c(C)c1)c1cncs1.C=S(=O)(c1cnc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C)c4)nc3n(-c3nccs3)c2=O)c(C)c1)C1CCOCC1.CCS(=O)(=O)c1cccc(-c2cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc3n(-c3ccccc3)c2=O)c1C
• InChI: InChI=1S/C36H40FN7O2S2.C34H35N5O3S.C33H36N8O3S2.C31H30F3N7O2S2/c1-43-15-11-28(12-16-43)48(2,46)29-9-10-30(32(37)20-29)31-19-26-22-40-36(42-34(26)44(35(31)45)23-33-39-14-17-47-33)41-27-7-5-24(6-8-27)18-25-4-3-13-38-21-25;1-4-43(41,42)31-12-8-11-29(23(31)2)30-21-26-22-35-34(37-32(26)39(33(30)40)28-9-6-5-7-10-28)36-27-15-13-24(14-16-27)25-17-19-38(3)20-18-25;1-21-16-24(4-5-28(21)40-11-8-34-9-12-40)38-32-37-19-23-18-27(31(42)41(30(23)39-32)33-35-10-15-45-33)29-22(2)17-26(20-36-29)46(3,43)25-6-13-44-14-7-25;1-20-14-24(45(3,43)27-17-35-19-44-27)8-9-25(20)26-15-21-16-36-30(38-28(21)41(29(26)42)18-31(32,33)34)37-22-4-6-23(7-5-22)40-12-10-39(2)11-13-40/h5-10,14,17,19-20,22,25,28,38H,2-4,11-13,15-16,18,21,23H2,1H3,(H,40,41,42);5-16,21-22,25H,4,17-20H2,1-3H3,(H,35,36,37);4-5,10,15-20,25,34H,3,6-9,11-14H2,1-2H3,(H,37,38,39);4-9,14-17,19H,3,10-13,18H2,1-2H3,(H,36,37,38)
• InChIKey: KIEIHZGECPBJIG-UHFFFAOYSA-N
• XLogP: 21.40
• TPSA: 425.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 40
• Rotatable Bonds: 30
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2590.24
LogP ≤ 5	21.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	40

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 6-(3-ethylsulfonyl-2-methylphenyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(3-ethylsulfonyl-2-methylphenyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one (CID 159141808) is 6-(3-ethylsulfonyl-2-methylphenyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(3-ethylsulfonyl-2-methylphenyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(3-ethylsulfonyl-2-methylphenyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one is C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(CC5CCCNC5)cc4)nc3n(Cc3nccs3)c2=O)c(F)c1)C1CCN(C)CC1.C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n(CC(F)(F)F)c2=O)c(C)c1)c1cncs1.C=S(=O)(c1cnc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C)c4)nc3n(-c3nccs3)c2=O)c(C)c1)C1CCOCC1.CCS(=O)(=O)c1cccc(-c2cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc3n(-c3ccccc3)c2=O)c1C.

What is the InChIKey of 6-(3-ethylsulfonyl-2-methylphenyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is KIEIHZGECPBJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN7O2S2.C34H35N5O3S.C33H36N8O3S2.C31H30F3N7O2S2/c1-43-15-11-28(12-16-43)48(2,46)29-9-10-30(32(37)20-29)31-19-26-22-40-36(42-34(26)44(35(31)45)23-33-39-14-17-47-33)41-27-7-5-24(6-8-27)18-25-4-3-13-38-21-25;1-4-43(41,42)31-12-8-11-29(23(31)2)30-21-26-22-35-34(37-32(26)39(33(30)40)28-9-6-5-7-10-28)36-27-15-13-24(14-16-27)25-17-19-38(3)20-18-25;1-21-16-24(4-5-28(21)40-11-8-34-9-12-40)38-32-37-19-23-18-27(31(42)41(30(23)39-32)33-35-10-15-45-33)29-22(2)17-26(20-36-29)46(3,43)25-6-13-44-14-7-25;1-20-14-24(45(3,43)27-17-35-19-44-27)8-9-25(20)26-15-21-16-36-30(38-28(21)41(29(26)42)18-31(32,33)34)37-22-4-6-23(7-5-22)40-12-10-39(2)11-13-40/h5-10,14,17,19-20,22,25,28,38H,2-4,11-13,15-16,18,21,23H2,1H3,(H,40,41,42);5-16,21-22,25H,4,17-20H2,1-3H3,(H,35,36,37);4-5,10,15-20,25,34H,3,6-9,11-14H2,1-2H3,(H,37,38,39);4-9,14-17,19H,3,10-13,18H2,1-2H3,(H,36,37,38).

What are the key properties of 6-(3-ethylsulfonyl-2-methylphenyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

6-(3-ethylsulfonyl-2-methylphenyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2590.24 g/mol, XLogP of 21.40, 30 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-ethylsulfonyl-2-methylphenyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159141808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).