6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-methylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenoxy)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-3-yl)oxyanilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-5-propan-2-ylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one

C129H134F3N31O17S5 — CID 159588094

About 6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-methylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenoxy)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-3-yl)oxyanilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-5-propan-2-ylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one

6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-methylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenoxy)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-3-yl)oxyanilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-5-propan-2-ylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159588094) has the molecular formula C129H134F3N31O17S5 and a molecular weight of 2608.02 g/mol. Its IUPAC name is 6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-methylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenoxy)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-3-yl)oxyanilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-5-propan-2-ylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-methylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenoxy)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-3-yl)oxyanilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-5-propan-2-ylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159588094
• Molecular Formula: C129H134F3N31O17S5
• Molecular Weight: 2608.02 g/mol
• Exact Mass: 2605.91
• IUPAC Name: 6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-methylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenoxy)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-3-yl)oxyanilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-5-propan-2-ylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(OC4CCN(C)C4)cc3)nc2n(Cc2nnn(C)c2S(=O)C(C)C)c1=O)C1CCOCC1.C=C(c1ccccc1)c1cc2cnc(Nc3ccc(OC4COCCN4C)cc3)nc2n(Cc2cnncc2S(=O)(=O)CC(F)(F)F)c1=O.CN(c1ccccc1)c1cc2cnc(Nc3ccc(OC4CCCNC4)cc3)nc2n(Cc2nccnc2S(=O)c2nccs2)c1=O.Cc1ccccc1Oc1cc2cnc(Nc3ccc(OC4CCNCC4)cc3)nc2n(Cc2nn(C)cc2S(C)(=O)=O)c1=O
• InChI: InChI=1S/C33H30F3N7O5S.C33H31N9O3S2.C32H40N8O4S.C31H33N7O5S/c1-21(22-6-4-3-5-7-22)27-14-23-15-37-32(40-25-8-10-26(11-9-25)48-29-19-47-13-12-42(29)2)41-30(23)43(31(27)44)18-24-16-38-39-17-28(24)49(45,46)20-33(34,35)36;1-41(24-6-3-2-4-7-24)28-18-22-19-38-32(39-23-9-11-25(12-10-23)45-26-8-5-13-34-20-26)40-29(22)42(31(28)43)21-27-30(36-15-14-35-27)47(44)33-37-16-17-46-33;1-20(2)45(42)31-28(36-37-39(31)5)19-40-29-23(16-27(30(40)41)21(3)22-11-14-43-15-12-22)17-33-32(35-29)34-24-6-8-25(9-7-24)44-26-10-13-38(4)18-26;1-20-6-4-5-7-26(20)43-27-16-21-17-33-31(34-22-8-10-23(11-9-22)42-24-12-14-32-15-13-24)35-29(21)38(30(27)39)18-25-28(44(3,40)41)19-37(2)36-25/h3-11,14-17,29H,1,12-13,18-20H2,2H3,(H,37,40,41);2-4,6-7,9-12,14-19,26,34H,5,8,13,20-21H2,1H3,(H,38,39,40);6-9,16-17,20,22,26H,3,10-15,18-19H2,1-2,4-5H3,(H,33,34,35);4-11,16-17,19,24,32H,12-15,18H2,1-3H3,(H,33,34,35)
• InChIKey: MJWPCICRHDDRBQ-UHFFFAOYSA-N
• XLogP: 17.04
• TPSA: 553.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 49
• Rotatable Bonds: 39
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2608.02
LogP ≤ 5	17.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	49

Frequently Asked Questions

What is the IUPAC name of 6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-methylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenoxy)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-3-yl)oxyanilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-5-propan-2-ylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-methylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenoxy)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-3-yl)oxyanilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-5-propan-2-ylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one (CID 159588094) is 6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-methylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenoxy)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-3-yl)oxyanilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-5-propan-2-ylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-methylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenoxy)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-3-yl)oxyanilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-5-propan-2-ylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-methylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenoxy)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-3-yl)oxyanilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-5-propan-2-ylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(OC4CCN(C)C4)cc3)nc2n(Cc2nnn(C)c2S(=O)C(C)C)c1=O)C1CCOCC1.C=C(c1ccccc1)c1cc2cnc(Nc3ccc(OC4COCCN4C)cc3)nc2n(Cc2cnncc2S(=O)(=O)CC(F)(F)F)c1=O.CN(c1ccccc1)c1cc2cnc(Nc3ccc(OC4CCCNC4)cc3)nc2n(Cc2nccnc2S(=O)c2nccs2)c1=O.Cc1ccccc1Oc1cc2cnc(Nc3ccc(OC4CCNCC4)cc3)nc2n(Cc2nn(C)cc2S(C)(=O)=O)c1=O.

What is the InChIKey of 6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-methylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenoxy)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-3-yl)oxyanilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-5-propan-2-ylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is MJWPCICRHDDRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N7O5S.C33H31N9O3S2.C32H40N8O4S.C31H33N7O5S/c1-21(22-6-4-3-5-7-22)27-14-23-15-37-32(40-25-8-10-26(11-9-25)48-29-19-47-13-12-42(29)2)41-30(23)43(31(27)44)18-24-16-38-39-17-28(24)49(45,46)20-33(34,35)36;1-41(24-6-3-2-4-7-24)28-18-22-19-38-32(39-23-9-11-25(12-10-23)45-26-8-5-13-34-20-26)40-29(22)42(31(28)43)21-27-30(36-15-14-35-27)47(44)33-37-16-17-46-33;1-20(2)45(42)31-28(36-37-39(31)5)19-40-29-23(16-27(30(40)41)21(3)22-11-14-43-15-12-22)17-33-32(35-29)34-24-6-8-25(9-7-24)44-26-10-13-38(4)18-26;1-20-6-4-5-7-26(20)43-27-16-21-17-33-31(34-22-8-10-23(11-9-22)42-24-12-14-32-15-13-24)35-29(21)38(30(27)39)18-25-28(44(3,40)41)19-37(2)36-25/h3-11,14-17,29H,1,12-13,18-20H2,2H3,(H,37,40,41);2-4,6-7,9-12,14-19,26,34H,5,8,13,20-21H2,1H3,(H,38,39,40);6-9,16-17,20,22,26H,3,10-15,18-19H2,1-2,4-5H3,(H,33,34,35);4-11,16-17,19,24,32H,12-15,18H2,1-3H3,(H,33,34,35).

What are the key properties of 6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-methylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenoxy)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-3-yl)oxyanilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-5-propan-2-ylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one?

6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-methylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenoxy)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-3-yl)oxyanilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-5-propan-2-ylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2608.02 g/mol, XLogP of 17.04, 39 rotatable bonds, 6 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(N-methylanilino)-2-(4-piperidin-3-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-methylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenoxy)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-3-yl)oxyanilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-5-propan-2-ylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159588094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).