6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]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-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C125H129F4N25O14S5 — CID 157213306

About 6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]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-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]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-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 157213306) has the molecular formula C125H129F4N25O14S5 and a molecular weight of 2441.89 g/mol. Its IUPAC name is 6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]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-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]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-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 157213306
• Molecular Formula: C125H129F4N25O14S5
• Molecular Weight: 2441.89 g/mol
• Exact Mass: 2439.87
• IUPAC Name: 6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]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-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C#Cc1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(Cc2ccncc2S(=O)(=O)C(C)C)c1=O.C=C(c1cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc2n(Cc2ccccc2S(=O)CC(F)(F)F)c1=O)C1CCOCC1.CN1CCSC(c2ccc(Nc3ncc4ccc(=O)n(Cc5ccc(S(C)=O)cc5)c4n3)cc2)C1.Cc1ccccc1Oc1cc2cnc(Nc3ccc(N(C)C4CCCNC4)cc3)nc2n(Cc2ncoc2S(=O)(=O)c2ccncc2)c1=O
• InChI: InChI=1S/C35H38F3N5O4S.C35H34N8O5S.C29H30FN7O3S.C26H27N5O2S2/c1-23(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;1-5-20-12-22-14-33-29(34-23-6-7-25(24(30)13-23)36-11-10-32-19(4)16-36)35-27(22)37(28(20)38)17-21-8-9-31-15-26(21)41(39,40)18(2)3;1-30-13-14-34-23(17-30)19-5-8-21(9-6-19)28-26-27-15-20-7-12-24(32)31(25(20)29-26)16-18-3-10-22(11-4-18)35(2)33/h3-4,6,8-12,18-19,24,29H,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);1,6-9,12-15,18-19,32H,10-11,16-17H2,2-4H3,(H,33,34,35);3-12,15,23H,13-14,16-17H2,1-2H3,(H,27,28,29)
• InChIKey: ASDCWBVYKOPZID-UHFFFAOYSA-N
• XLogP: 18.37
• TPSA: 458.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 40
• Rotatable Bonds: 33
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2441.89
LogP ≤ 5	18.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]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-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]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-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 157213306) is 6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]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-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]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-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]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-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(Cc2ccncc2S(=O)(=O)C(C)C)c1=O.C=C(c1cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc2n(Cc2ccccc2S(=O)CC(F)(F)F)c1=O)C1CCOCC1.CN1CCSC(c2ccc(Nc3ncc4ccc(=O)n(Cc5ccc(S(C)=O)cc5)c4n3)cc2)C1.Cc1ccccc1Oc1cc2cnc(Nc3ccc(N(C)C4CCCNC4)cc3)nc2n(Cc2ncoc2S(=O)(=O)c2ccncc2)c1=O.

What is the InChIKey of 6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]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-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is ASDCWBVYKOPZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N5O4S.C35H34N8O5S.C29H30FN7O3S.C26H27N5O2S2/c1-23(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;1-5-20-12-22-14-33-29(34-23-6-7-25(24(30)13-23)36-11-10-32-19(4)16-36)35-27(22)37(28(20)38)17-21-8-9-31-15-26(21)41(39,40)18(2)3;1-30-13-14-34-23(17-30)19-5-8-21(9-6-19)28-26-27-15-20-7-12-24(32)31(25(20)29-26)16-18-3-10-22(11-4-18)35(2)33/h3-4,6,8-12,18-19,24,29H,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);1,6-9,12-15,18-19,32H,10-11,16-17H2,2-4H3,(H,33,34,35);3-12,15,23H,13-14,16-17H2,1-2H3,(H,27,28,29).

What are the key properties of 6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]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-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]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-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2441.89 g/mol, XLogP of 18.37, 33 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]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-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157213306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).