6-[4-(benzenesulfonyl)thiophen-2-yl]-2-(4-piperidin-4-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]-5-methylimidazol-4-yl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one

C122H133F6N27O12S5 — CID 158815156

About 6-[4-(benzenesulfonyl)thiophen-2-yl]-2-(4-piperidin-4-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]-5-methylimidazol-4-yl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one

6-[4-(benzenesulfonyl)thiophen-2-yl]-2-(4-piperidin-4-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]-5-methylimidazol-4-yl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158815156) has the molecular formula C122H133F6N27O12S5 and a molecular weight of 2443.91 g/mol. Its IUPAC name is 6-[4-(benzenesulfonyl)thiophen-2-yl]-2-(4-piperidin-4-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]-5-methylimidazol-4-yl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[4-(benzenesulfonyl)thiophen-2-yl]-2-(4-piperidin-4-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]-5-methylimidazol-4-yl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158815156
• Molecular Formula: C122H133F6N27O12S5
• Molecular Weight: 2443.91 g/mol
• Exact Mass: 2441.91
• IUPAC Name: 6-[4-(benzenesulfonyl)thiophen-2-yl]-2-(4-piperidin-4-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]-5-methylimidazol-4-yl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(C3CCOC3)c2=O)nc1)C(C)C.COCCS(=O)c1cn(C)c(-c2cc3cnc(Nc4ccc(C5CCCC5)cc4)nc3n(CCN(C)C)c2=O)n1.Cc1c(-c2cc3cnc(Nc4ccc(C5CCNCC5)cc4)nc3n(-c3ccccc3)c2=O)ncn1S(=O)(=O)CCN(C)C.O=c1c(-c2cc(S(=O)(=O)c3ccccc3)cs2)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n1CC(F)(F)F
• InChI: InChI=1S/C32H36N8O3S.C31H34F3N7O3S.C30H26F3N5O3S2.C29H37N7O3S/c1-22-29(35-21-39(22)44(42,43)18-17-38(2)3)28-19-25-20-34-32(37-30(25)40(31(28)41)27-7-5-4-6-8-27)36-26-11-9-23(10-12-26)24-13-15-33-16-14-24;1-19(2)45(3,43)23-5-6-26(36-17-23)24-14-20-16-37-30(39-28(20)41(29(24)42)22-8-13-44-18-22)38-21-4-7-27(25(15-21)31(32,33)34)40-11-9-35-10-12-40;31-30(32,33)18-38-27-21(16-35-29(37-27)36-22-8-6-19(7-9-22)20-10-12-34-13-11-20)14-25(28(38)39)26-15-24(17-42-26)43(40,41)23-4-2-1-3-5-23;1-34(2)13-14-36-26-22(17-24(28(36)37)27-32-25(19-35(27)3)40(38)16-15-39-4)18-30-29(33-26)31-23-11-9-21(10-12-23)20-7-5-6-8-20/h4-12,19-21,24,33H,13-18H2,1-3H3,(H,34,36,37);4-7,14-17,19,22,35H,3,8-13,18H2,1-2H3,(H,37,38,39);1-9,14-17,20,34H,10-13,18H2,(H,35,36,37);9-12,17-20H,5-8,13-16H2,1-4H3,(H,30,31,33)
• InChIKey: IVEFTLZKEYCYPE-UHFFFAOYSA-N
• XLogP: 18.41
• TPSA: 454.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 34
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2443.91
LogP ≤ 5	18.41
H-Bond Donors ≤ 5	7
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-[4-(benzenesulfonyl)thiophen-2-yl]-2-(4-piperidin-4-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]-5-methylimidazol-4-yl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[4-(benzenesulfonyl)thiophen-2-yl]-2-(4-piperidin-4-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]-5-methylimidazol-4-yl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 158815156) is 6-[4-(benzenesulfonyl)thiophen-2-yl]-2-(4-piperidin-4-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]-5-methylimidazol-4-yl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[4-(benzenesulfonyl)thiophen-2-yl]-2-(4-piperidin-4-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]-5-methylimidazol-4-yl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[4-(benzenesulfonyl)thiophen-2-yl]-2-(4-piperidin-4-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]-5-methylimidazol-4-yl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(C3CCOC3)c2=O)nc1)C(C)C.COCCS(=O)c1cn(C)c(-c2cc3cnc(Nc4ccc(C5CCCC5)cc4)nc3n(CCN(C)C)c2=O)n1.Cc1c(-c2cc3cnc(Nc4ccc(C5CCNCC5)cc4)nc3n(-c3ccccc3)c2=O)ncn1S(=O)(=O)CCN(C)C.O=c1c(-c2cc(S(=O)(=O)c3ccccc3)cs2)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n1CC(F)(F)F.

What is the InChIKey of 6-[4-(benzenesulfonyl)thiophen-2-yl]-2-(4-piperidin-4-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]-5-methylimidazol-4-yl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is IVEFTLZKEYCYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O3S.C31H34F3N7O3S.C30H26F3N5O3S2.C29H37N7O3S/c1-22-29(35-21-39(22)44(42,43)18-17-38(2)3)28-19-25-20-34-32(37-30(25)40(31(28)41)27-7-5-4-6-8-27)36-26-11-9-23(10-12-26)24-13-15-33-16-14-24;1-19(2)45(3,43)23-5-6-26(36-17-23)24-14-20-16-37-30(39-28(20)41(29(24)42)22-8-13-44-18-22)38-21-4-7-27(25(15-21)31(32,33)34)40-11-9-35-10-12-40;31-30(32,33)18-38-27-21(16-35-29(37-27)36-22-8-6-19(7-9-22)20-10-12-34-13-11-20)14-25(28(38)39)26-15-24(17-42-26)43(40,41)23-4-2-1-3-5-23;1-34(2)13-14-36-26-22(17-24(28(36)37)27-32-25(19-35(27)3)40(38)16-15-39-4)18-30-29(33-26)31-23-11-9-21(10-12-23)20-7-5-6-8-20/h4-12,19-21,24,33H,13-18H2,1-3H3,(H,34,36,37);4-7,14-17,19,22,35H,3,8-13,18H2,1-2H3,(H,37,38,39);1-9,14-17,20,34H,10-13,18H2,(H,35,36,37);9-12,17-20H,5-8,13-16H2,1-4H3,(H,30,31,33).

What are the key properties of 6-[4-(benzenesulfonyl)thiophen-2-yl]-2-(4-piperidin-4-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]-5-methylimidazol-4-yl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

6-[4-(benzenesulfonyl)thiophen-2-yl]-2-(4-piperidin-4-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]-5-methylimidazol-4-yl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2443.91 g/mol, XLogP of 18.41, 34 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(benzenesulfonyl)thiophen-2-yl]-2-(4-piperidin-4-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]-5-methylimidazol-4-yl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158815156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).