6-[4-(benzenesulfonyl)thiophen-2-yl]-2-(4-piperidin-4-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)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 hydrogen

C121H140F6N28O12S5 — CID 159504129

About 6-[4-(benzenesulfonyl)thiophen-2-yl]-2-(4-piperidin-4-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)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 hydrogen

6-[4-(benzenesulfonyl)thiophen-2-yl]-2-(4-piperidin-4-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)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 hydrogen (PubChem CID 159504129) has the molecular formula C121H140F6N28O12S5 and a molecular weight of 2452.96 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;8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)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 hydrogen.

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;8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)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 hydrogen
• PubChem CID: 159504129
• Molecular Formula: C121H140F6N28O12S5
• Molecular Weight: 2452.96 g/mol
• Exact Mass: 2450.97
• 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;8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)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 hydrogen
• 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(C5CCNC5)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.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C32H36N8O3S.C31H34F3N7O3S.C30H26F3N5O3S2.C28H36N8O3S.4H2/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)11-12-36-25-21(15-23(27(36)37)26-32-24(18-35(26)3)40(38)14-13-39-4)17-30-28(33-25)31-22-7-5-19(6-8-22)20-9-10-29-16-20;;;;/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);5-8,15,17-18,20,29H,9-14,16H2,1-4H3,(H,30,31,33);4*1H
• InChIKey: LZTNSNZKRQDEKF-UHFFFAOYSA-N
• XLogP: 17.81
• TPSA: 466.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 41
• Rotatable Bonds: 34
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2452.96
LogP ≤ 5	17.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	41

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;8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)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 hydrogen?

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;8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)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 hydrogen (CID 159504129) is 6-[4-(benzenesulfonyl)thiophen-2-yl]-2-(4-piperidin-4-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)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 hydrogen.

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;8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)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 hydrogen?

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;8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)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 hydrogen 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(C5CCNC5)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.[H][H].[H][H].[H][H].[H][H].

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;8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)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 hydrogen?

The InChIKey is LZTNSNZKRQDEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O3S.C31H34F3N7O3S.C30H26F3N5O3S2.C28H36N8O3S.4H2/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)11-12-36-25-21(15-23(27(36)37)26-32-24(18-35(26)3)40(38)14-13-39-4)17-30-28(33-25)31-22-7-5-19(6-8-22)20-9-10-29-16-20;;;;/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);5-8,15,17-18,20,29H,9-14,16H2,1-4H3,(H,30,31,33);4*1H.

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;8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)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 hydrogen?

6-[4-(benzenesulfonyl)thiophen-2-yl]-2-(4-piperidin-4-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)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 hydrogen has a molecular weight of 2452.96 g/mol, XLogP of 17.81, 34 rotatable bonds, 8 hydrogen bond donors, and 41 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;8-[2-(dimethylamino)ethyl]-6-[4-(2-methoxyethylsulfinyl)-1-methylimidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)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 hydrogen is sourced from PubChem (CID 159504129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).