8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C100H96F6N26O5S2 — CID 159358363

About 8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159358363) has the molecular formula C100H96F6N26O5S2 and a molecular weight of 1920.17 g/mol. Its IUPAC name is 8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159358363
• Molecular Formula: C100H96F6N26O5S2
• Molecular Weight: 1920.17 g/mol
• Exact Mass: 1918.74
• IUPAC Name: 8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCn1c(=O)c(-c2ccc(-c3cccnc3)cc2F)cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc21.Cc1cnc(-c2ccccn2)nc1-c1cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.Cc1nc(-c2cnccn2)ncc1-c1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(C2CCN(S(C)(=O)=O)CC2)c1=O
• InChI: InChI=1S/C36H31F3N8OS.C33H36FN11O3S.C31H29F2N7O/c1-22-18-41-32(29-9-5-6-14-40-29)44-31(22)27-17-25-19-42-35(43-26-12-10-23(11-13-26)30-21-46(2)15-16-49-30)45-33(25)47(34(27)48)20-24-7-3-4-8-28(24)36(37,38)39;1-20-19-43(13-10-36-20)29-5-4-23(15-27(29)34)41-33-39-16-22-14-25(26-17-38-30(40-21(26)2)28-18-35-8-9-37-28)32(46)45(31(22)42-33)24-6-11-44(12-7-24)49(3,47)48;1-3-39-29-22(13-25(30(39)41)24-8-6-20(14-26(24)32)21-5-4-10-34-17-21)18-36-31(38-29)37-23-7-9-28(27(33)15-23)40-12-11-35-16-19(40)2/h3-14,17-19,30H,15-16,20-21H2,1-2H3,(H,42,43,45);4-5,8-9,14-18,20,24,36H,6-7,10-13,19H2,1-3H3,(H,39,41,42);4-10,13-15,17-19,35H,3,11-12,16H2,1-2H3,(H,36,37,38)
• InChIKey: LIFDXCIEOMAEQK-UHFFFAOYSA-N
• XLogP: 15.80
• TPSA: 353.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1920.17
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 159358363) is 8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3cccnc3)cc2F)cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc21.Cc1cnc(-c2ccccn2)nc1-c1cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.Cc1nc(-c2cnccn2)ncc1-c1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(C2CCN(S(C)(=O)=O)CC2)c1=O.

What is the InChIKey of 8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is LIFDXCIEOMAEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3N8OS.C33H36FN11O3S.C31H29F2N7O/c1-22-18-41-32(29-9-5-6-14-40-29)44-31(22)27-17-25-19-42-35(43-26-12-10-23(11-13-26)30-21-46(2)15-16-49-30)45-33(25)47(34(27)48)20-24-7-3-4-8-28(24)36(37,38)39;1-20-19-43(13-10-36-20)29-5-4-23(15-27(29)34)41-33-39-16-22-14-25(26-17-38-30(40-21(26)2)28-18-35-8-9-37-28)32(46)45(31(22)42-33)24-6-11-44(12-7-24)49(3,47)48;1-3-39-29-22(13-25(30(39)41)24-8-6-20(14-26(24)32)21-5-4-10-34-17-21)18-36-31(38-29)37-23-7-9-28(27(33)15-23)40-12-11-35-16-19(40)2/h3-14,17-19,30H,15-16,20-21H2,1-2H3,(H,42,43,45);4-5,8-9,14-18,20,24,36H,6-7,10-13,19H2,1-3H3,(H,39,41,42);4-10,13-15,17-19,35H,3,11-12,16H2,1-2H3,(H,36,37,38).

What are the key properties of 8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1920.17 g/mol, XLogP of 15.80, 20 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159358363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).