6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(3-methyl-4-pyridin-4-ylsulfinyl-1,2-dihydrotriazol-5-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

C121H119ClF4N26O14S9 — CID 158069438

About 6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(3-methyl-4-pyridin-4-ylsulfinyl-1,2-dihydrotriazol-5-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

6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(3-methyl-4-pyridin-4-ylsulfinyl-1,2-dihydrotriazol-5-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 158069438) has the molecular formula C121H119ClF4N26O14S9 and a molecular weight of 2561.50 g/mol. Its IUPAC name is 6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(3-methyl-4-pyridin-4-ylsulfinyl-1,2-dihydrotriazol-5-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: 6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(3-methyl-4-pyridin-4-ylsulfinyl-1,2-dihydrotriazol-5-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: 158069438
• Molecular Formula: C121H119ClF4N26O14S9
• Molecular Weight: 2561.50 g/mol
• Exact Mass: 2558.65
• IUPAC Name: 6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(3-methyl-4-pyridin-4-ylsulfinyl-1,2-dihydrotriazol-5-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.CS(=O)(=O)c1sccc1Cn1c(=O)ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.Cc1ccc(-c2cc3cnc(Nc4ccc(C5CNCCS5)cc4)nc3n(Cc3sccc3S(=O)c3nccs3)c2=O)c(Cl)c1.Cc1ccccc1Oc1cc2cnc(Nc3ccc(OC4CCNCC4)cc3)nc2n(CC2=C(S(=O)c3ccncc3)N(C)NN2)c1=O
• InChI: InChI=1S/C34H35N9O4S.C32H27ClN6O2S4.C32H34F3N5O5S2.C23H23FN6O3S2/c1-22-5-3-4-6-29(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;1-19-2-7-23(25(33)14-19)24-15-21-16-36-31(37-22-5-3-20(4-6-22)26-17-34-9-12-43-26)38-29(21)39(30(24)40)18-27-28(8-11-42-27)45(41)32-35-10-13-44-32;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;1-35(32,33)22-16(6-11-34-22)14-30-20(31)5-2-15-13-26-23(28-21(15)30)27-17-3-4-19(18(24)12-17)29-9-7-25-8-10-29/h3-10,13-14,17-20,26,35,40-41H,11-12,15-16,21H2,1-2H3,(H,37,38,39);2-8,10-11,13-16,26,34H,9,12,17-18H2,1H3,(H,36,37,38);3-6,10,14-16,21,26H,1,7-9,11-13,17-19H2,2H3,(H,36,37,38);2-6,11-13,25H,7-10,14H2,1H3,(H,26,27,28)
• InChIKey: FLQKGMBKCHJOIP-UHFFFAOYSA-N
• XLogP: 19.47
• TPSA: 474.23 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 45
• Rotatable Bonds: 34
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2561.50
LogP ≤ 5	19.47
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(3-methyl-4-pyridin-4-ylsulfinyl-1,2-dihydrotriazol-5-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 6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(3-methyl-4-pyridin-4-ylsulfinyl-1,2-dihydrotriazol-5-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 158069438) is 6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(3-methyl-4-pyridin-4-ylsulfinyl-1,2-dihydrotriazol-5-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 6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(3-methyl-4-pyridin-4-ylsulfinyl-1,2-dihydrotriazol-5-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 6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(3-methyl-4-pyridin-4-ylsulfinyl-1,2-dihydrotriazol-5-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.CS(=O)(=O)c1sccc1Cn1c(=O)ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.Cc1ccc(-c2cc3cnc(Nc4ccc(C5CNCCS5)cc4)nc3n(Cc3sccc3S(=O)c3nccs3)c2=O)c(Cl)c1.Cc1ccccc1Oc1cc2cnc(Nc3ccc(OC4CCNCC4)cc3)nc2n(CC2=C(S(=O)c3ccncc3)N(C)NN2)c1=O.

What is the InChIKey of 6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(3-methyl-4-pyridin-4-ylsulfinyl-1,2-dihydrotriazol-5-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 FLQKGMBKCHJOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N9O4S.C32H27ClN6O2S4.C32H34F3N5O5S2.C23H23FN6O3S2/c1-22-5-3-4-6-29(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;1-19-2-7-23(25(33)14-19)24-15-21-16-36-31(37-22-5-3-20(4-6-22)26-17-34-9-12-43-26)38-29(21)39(30(24)40)18-27-28(8-11-42-27)45(41)32-35-10-13-44-32;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;1-35(32,33)22-16(6-11-34-22)14-30-20(31)5-2-15-13-26-23(28-21(15)30)27-17-3-4-19(18(24)12-17)29-9-7-25-8-10-29/h3-10,13-14,17-20,26,35,40-41H,11-12,15-16,21H2,1-2H3,(H,37,38,39);2-8,10-11,13-16,26,34H,9,12,17-18H2,1H3,(H,36,37,38);3-6,10,14-16,21,26H,1,7-9,11-13,17-19H2,2H3,(H,36,37,38);2-6,11-13,25H,7-10,14H2,1H3,(H,26,27,28).

What are the key properties of 6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(3-methyl-4-pyridin-4-ylsulfinyl-1,2-dihydrotriazol-5-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?

6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(3-methyl-4-pyridin-4-ylsulfinyl-1,2-dihydrotriazol-5-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 2561.50 g/mol, XLogP of 19.47, 34 rotatable bonds, 9 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-8-[(3-methyl-4-pyridin-4-ylsulfinyl-1,2-dihydrotriazol-5-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 158069438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).