8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C106H108F3N21O12S3 — CID 160683726

About 8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 160683726) has the molecular formula C106H108F3N21O12S3 and a molecular weight of 2021.36 g/mol. Its IUPAC name is 8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 160683726
• Molecular Formula: C106H108F3N21O12S3
• Molecular Weight: 2021.36 g/mol
• Exact Mass: 2019.76
• IUPAC Name: 8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc2n(Cc2ccccc2S(=O)CC(F)(F)F)c1=O)C1CCOCC1.CN1CCC(Nc2ccc(Nc3ncc4cc(N(C)c5ccccc5)c(=O)n(Cc5ocnc5S(=O)c5ccccc5)c4n3)cc2)CC1.Cc1ccccc1Oc1cc2cnc(Nc3ccc(N(C)C4CCCNC4)cc3)nc2n(Cc2ncoc2S(=O)(=O)c2ccncc2)c1=O
• InChI: InChI=1S/C36H36N8O3S.C35H38F3N5O4S.C35H34N8O5S/c1-42-19-17-28(18-20-42)39-26-13-15-27(16-14-26)40-36-37-22-25-21-31(43(2)29-9-5-3-6-10-29)35(45)44(33(25)41-36)23-32-34(38-24-47-32)48(46)30-11-7-4-8-12-30;1-23(24-13-16-46-17-14-24)30-18-26-19-39-34(40-27-9-11-28(12-10-27)47-29-7-5-15-42(2)21-29)41-32(26)43(33(30)44)20-25-6-3-4-8-31(25)48(45)22-35(36,37)38;1-23-6-3-4-8-30(23)48-31-18-24-19-38-35(40-25-9-11-26(12-10-25)42(2)27-7-5-15-37-20-27)41-32(24)43(33(31)44)21-29-34(47-22-39-29)49(45,46)28-13-16-36-17-14-28/h3-16,21-22,24,28,39H,17-20,23H2,1-2H3,(H,37,40,41);3-4,6,8-12,18-19,24,29H,1,5,7,13-17,20-22H2,2H3,(H,39,40,41);3-4,6,8-14,16-19,22,27,37H,5,7,15,20-21H2,1-2H3,(H,38,40,41)
• InChIKey: ROMFYECTZWDKRL-UHFFFAOYSA-N
• XLogP: 17.27
• TPSA: 377.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2021.36
LogP ≤ 5	17.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 160683726) is 8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc2n(Cc2ccccc2S(=O)CC(F)(F)F)c1=O)C1CCOCC1.CN1CCC(Nc2ccc(Nc3ncc4cc(N(C)c5ccccc5)c(=O)n(Cc5ocnc5S(=O)c5ccccc5)c4n3)cc2)CC1.Cc1ccccc1Oc1cc2cnc(Nc3ccc(N(C)C4CCCNC4)cc3)nc2n(Cc2ncoc2S(=O)(=O)c2ccncc2)c1=O.

What is the InChIKey of 8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is ROMFYECTZWDKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N8O3S.C35H38F3N5O4S.C35H34N8O5S/c1-42-19-17-28(18-20-42)39-26-13-15-27(16-14-26)40-36-37-22-25-21-31(43(2)29-9-5-3-6-10-29)35(45)44(33(25)41-36)23-32-34(38-24-47-32)48(46)30-11-7-4-8-12-30;1-23(24-13-16-46-17-14-24)30-18-26-19-39-34(40-27-9-11-28(12-10-27)47-29-7-5-15-42(2)21-29)41-32(26)43(33(30)44)20-25-6-3-4-8-31(25)48(45)22-35(36,37)38;1-23-6-3-4-8-30(23)48-31-18-24-19-38-35(40-25-9-11-26(12-10-25)42(2)27-7-5-15-37-20-27)41-32(24)43(33(31)44)21-29-34(47-22-39-29)49(45,46)28-13-16-36-17-14-28/h3-16,21-22,24,28,39H,17-20,23H2,1-2H3,(H,37,40,41);3-4,6,8-12,18-19,24,29H,1,5,7,13-17,20-22H2,2H3,(H,39,40,41);3-4,6,8-14,16-19,22,27,37H,5,7,15,20-21H2,1-2H3,(H,38,40,41).

What are the key properties of 8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2021.36 g/mol, XLogP of 17.27, 30 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 160683726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).