6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-thiomorpholin-2-ylanilino)-7-oxo-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C130H130F5N29O6S2 — CID 160572184

About 6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-thiomorpholin-2-ylanilino)-7-oxo-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-thiomorpholin-2-ylanilino)-7-oxo-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 160572184) has the molecular formula C130H130F5N29O6S2 and a molecular weight of 2353.79 g/mol. Its IUPAC name is 6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-thiomorpholin-2-ylanilino)-7-oxo-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-thiomorpholin-2-ylanilino)-7-oxo-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 160572184
• Molecular Formula: C130H130F5N29O6S2
• Molecular Weight: 2353.79 g/mol
• Exact Mass: 2352.01
• IUPAC Name: 6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-thiomorpholin-2-ylanilino)-7-oxo-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCN(C#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2cccc(S)c2)c1=O)CC.CN(C)C(=O)C#Cc1cc2cnc(Nc3ccc(C4CNCCS4)c(F)c3)nc2n(Cc2ccccc2-c2ccncc2)c1=O.CN(c1ccc(Nc2ncc3cc(C#Cc4nccn4C)c(=O)n(CC(F)(F)F)c3n2)cc1)C1CCNCC1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(NC4CCN(C)CC4)cc3)nc2n(Cc2cnccc2C2CCOCC2)c1=O
• InChI: InChI=1S/C39H41N7O2.C34H30FN7O2S.C30H32FN7OS.C27H27F3N8O/c1-27-5-3-4-6-28(27)7-8-30-23-31-25-41-39(43-34-11-9-33(10-12-34)42-35-14-19-45(2)20-15-35)44-37(31)46(38(30)47)26-32-24-40-18-13-36(32)29-16-21-48-22-17-29;1-41(2)31(43)10-7-23-17-25-19-38-34(39-26-8-9-28(29(35)18-26)30-20-37-15-16-45-30)40-32(25)42(33(23)44)21-24-5-3-4-6-27(24)22-11-13-36-14-12-22;1-3-36(4-2)13-10-22-17-23-19-33-30(34-24-8-9-27(26(31)18-24)37-14-11-32-12-15-37)35-28(23)38(29(22)39)20-21-6-5-7-25(40)16-21;1-36-14-13-32-23(36)8-3-18-15-19-16-33-26(35-24(19)38(25(18)39)17-27(28,29)30)34-20-4-6-21(7-5-20)37(2)22-9-11-31-12-10-22/h3-6,9-13,18,23-25,29,35,42H,14-17,19-22,26H2,1-2H3,(H,41,43,44);3-6,8-9,11-14,17-19,30,37H,15-16,20-21H2,1-2H3,(H,38,39,40);5-9,16-19,32,40H,3-4,11-12,14-15,20H2,1-2H3,(H,33,34,35);4-7,13-16,22,31H,9-12,17H2,1-2H3,(H,33,34,35)
• InChIKey: RAROKDMAVSDCBZ-UHFFFAOYSA-N
• XLogP: 18.18
• TPSA: 373.46 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 25
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2353.79
LogP ≤ 5	18.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-thiomorpholin-2-ylanilino)-7-oxo-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-thiomorpholin-2-ylanilino)-7-oxo-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 160572184) is 6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-thiomorpholin-2-ylanilino)-7-oxo-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-thiomorpholin-2-ylanilino)-7-oxo-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-thiomorpholin-2-ylanilino)-7-oxo-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CCN(C#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2cccc(S)c2)c1=O)CC.CN(C)C(=O)C#Cc1cc2cnc(Nc3ccc(C4CNCCS4)c(F)c3)nc2n(Cc2ccccc2-c2ccncc2)c1=O.CN(c1ccc(Nc2ncc3cc(C#Cc4nccn4C)c(=O)n(CC(F)(F)F)c3n2)cc1)C1CCNCC1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(NC4CCN(C)CC4)cc3)nc2n(Cc2cnccc2C2CCOCC2)c1=O.

What is the InChIKey of 6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-thiomorpholin-2-ylanilino)-7-oxo-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is RAROKDMAVSDCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N7O2.C34H30FN7O2S.C30H32FN7OS.C27H27F3N8O/c1-27-5-3-4-6-28(27)7-8-30-23-31-25-41-39(43-34-11-9-33(10-12-34)42-35-14-19-45(2)20-15-35)44-37(31)46(38(30)47)26-32-24-40-18-13-36(32)29-16-21-48-22-17-29;1-41(2)31(43)10-7-23-17-25-19-38-34(39-26-8-9-28(29(35)18-26)30-20-37-15-16-45-30)40-32(25)42(33(23)44)21-24-5-3-4-6-27(24)22-11-13-36-14-12-22;1-3-36(4-2)13-10-22-17-23-19-33-30(34-24-8-9-27(26(31)18-24)37-14-11-32-12-15-37)35-28(23)38(29(22)39)20-21-6-5-7-25(40)16-21;1-36-14-13-32-23(36)8-3-18-15-19-16-33-26(35-24(19)38(25(18)39)17-27(28,29)30)34-20-4-6-21(7-5-20)37(2)22-9-11-31-12-10-22/h3-6,9-13,18,23-25,29,35,42H,14-17,19-22,26H2,1-2H3,(H,41,43,44);3-6,8-9,11-14,17-19,30,37H,15-16,20-21H2,1-2H3,(H,38,39,40);5-9,16-19,32,40H,3-4,11-12,14-15,20H2,1-2H3,(H,33,34,35);4-7,13-16,22,31H,9-12,17H2,1-2H3,(H,33,34,35).

What are the key properties of 6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-thiomorpholin-2-ylanilino)-7-oxo-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-thiomorpholin-2-ylanilino)-7-oxo-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2353.79 g/mol, XLogP of 18.18, 25 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-thiomorpholin-2-ylanilino)-7-oxo-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 160572184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).