8-[[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]methyl]-6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(1-methyl-5-pyridin-4-ylsulfinyl-2H-triazol-1-ium-4-yl)methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

C102H104F3N22O13S4+ — CID 158956294

About 8-[[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]methyl]-6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(1-methyl-5-pyridin-4-ylsulfinyl-2H-triazol-1-ium-4-yl)methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

8-[[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]methyl]-6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(1-methyl-5-pyridin-4-ylsulfinyl-2H-triazol-1-ium-4-yl)methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158956294) has the molecular formula C102H104F3N22O13S4+ and a molecular weight of 2031.36 g/mol. Its IUPAC name is 8-[[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]methyl]-6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(1-methyl-5-pyridin-4-ylsulfinyl-2H-triazol-1-ium-4-yl)methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]methyl]-6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(1-methyl-5-pyridin-4-ylsulfinyl-2H-triazol-1-ium-4-yl)methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158956294
• Molecular Formula: C102H104F3N22O13S4+
• Molecular Weight: 2031.36 g/mol
• Exact Mass: 2029.70
• IUPAC Name: 8-[[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]methyl]-6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(1-methyl-5-pyridin-4-ylsulfinyl-2H-triazol-1-ium-4-yl)methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(OC4CCN(C)C4)cc3)nc2n(Cc2ccsc2S(=O)(=O)CC(F)(F)F)c1=O)C1CCOCC1.CN(c1ccccc1)c1cc2cnc(Nc3ccc(OC4CCCNC4)cc3)nc2n(Cc2nn(C)cc2S(=O)(=O)c2ccccc2)c1=O.Cc1ccccc1Oc1cc2cnc(Nc3ccc(OC4CCNCC4)cc3)nc2n(Cc2n[nH][n+](C)c2S(=O)c2ccncc2)c1=O
• InChI: InChI=1S/C36H36N8O4S.C34H33N9O4S.C32H34F3N5O5S2/c1-42-24-33(49(46,47)30-13-7-4-8-14-30)31(41-42)23-44-34-25(20-32(35(44)45)43(2)27-10-5-3-6-11-27)21-38-36(40-34)39-26-15-17-28(18-16-26)48-29-12-9-19-37-22-29;1-22-5-3-4-6-29(22)47-30-19-23-20-37-34(38-24-7-9-25(10-8-24)46-26-11-15-35-16-12-26)39-31(23)43(32(30)44)21-28-33(42(2)41-40-28)48(45)27-13-17-36-18-14-27;1-20(21-8-12-44-13-9-21)27-15-23-16-36-31(37-24-3-5-25(6-4-24)45-26-7-11-39(2)18-26)38-28(23)40(29(27)41)17-22-10-14-46-30(22)47(42,43)19-32(33,34)35/h3-8,10-11,13-18,20-21,24,29,37H,9,12,19,22-23H2,1-2H3,(H,38,39,40);3-10,13-14,17-20,26,35H,11-12,15-16,21H2,1-2H3,(H,37,38,39,44);3-6,10,14-16,21,26H,1,7-9,11-13,17-19H2,2H3,(H,36,37,38)/p+1
• InChIKey: UALLYKSTEDWYDT-UHFFFAOYSA-O
• XLogP: 14.48
• TPSA: 404.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 30
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2031.36
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]methyl]-6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(1-methyl-5-pyridin-4-ylsulfinyl-2H-triazol-1-ium-4-yl)methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]methyl]-6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(1-methyl-5-pyridin-4-ylsulfinyl-2H-triazol-1-ium-4-yl)methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 158956294) is 8-[[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]methyl]-6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(1-methyl-5-pyridin-4-ylsulfinyl-2H-triazol-1-ium-4-yl)methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]methyl]-6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(1-methyl-5-pyridin-4-ylsulfinyl-2H-triazol-1-ium-4-yl)methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]methyl]-6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(1-methyl-5-pyridin-4-ylsulfinyl-2H-triazol-1-ium-4-yl)methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(OC4CCN(C)C4)cc3)nc2n(Cc2ccsc2S(=O)(=O)CC(F)(F)F)c1=O)C1CCOCC1.CN(c1ccccc1)c1cc2cnc(Nc3ccc(OC4CCCNC4)cc3)nc2n(Cc2nn(C)cc2S(=O)(=O)c2ccccc2)c1=O.Cc1ccccc1Oc1cc2cnc(Nc3ccc(OC4CCNCC4)cc3)nc2n(Cc2n[nH][n+](C)c2S(=O)c2ccncc2)c1=O.

What is the InChIKey of 8-[[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]methyl]-6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(1-methyl-5-pyridin-4-ylsulfinyl-2H-triazol-1-ium-4-yl)methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is UALLYKSTEDWYDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H36N8O4S.C34H33N9O4S.C32H34F3N5O5S2/c1-42-24-33(49(46,47)30-13-7-4-8-14-30)31(41-42)23-44-34-25(20-32(35(44)45)43(2)27-10-5-3-6-11-27)21-38-36(40-34)39-26-15-17-28(18-16-26)48-29-12-9-19-37-22-29;1-22-5-3-4-6-29(22)47-30-19-23-20-37-34(38-24-7-9-25(10-8-24)46-26-11-15-35-16-12-26)39-31(23)43(32(30)44)21-28-33(42(2)41-40-28)48(45)27-13-17-36-18-14-27;1-20(21-8-12-44-13-9-21)27-15-23-16-36-31(37-24-3-5-25(6-4-24)45-26-7-11-39(2)18-26)38-28(23)40(29(27)41)17-22-10-14-46-30(22)47(42,43)19-32(33,34)35/h3-8,10-11,13-18,20-21,24,29,37H,9,12,19,22-23H2,1-2H3,(H,38,39,40);3-10,13-14,17-20,26,35H,11-12,15-16,21H2,1-2H3,(H,37,38,39,44);3-6,10,14-16,21,26H,1,7-9,11-13,17-19H2,2H3,(H,36,37,38)/p+1.

What are the key properties of 8-[[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]methyl]-6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(1-methyl-5-pyridin-4-ylsulfinyl-2H-triazol-1-ium-4-yl)methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

8-[[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]methyl]-6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(1-methyl-5-pyridin-4-ylsulfinyl-2H-triazol-1-ium-4-yl)methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2031.36 g/mol, XLogP of 14.48, 30 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]methyl]-6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(1-methyl-5-pyridin-4-ylsulfinyl-2H-triazol-1-ium-4-yl)methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158956294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).