6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;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-[[3-(oxan-4-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate

C133H153F4N31O8S — CID 158580212

About 6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;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-[[3-(oxan-4-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate

6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;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-[[3-(oxan-4-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate (PubChem CID 158580212) has the molecular formula C133H153F4N31O8S and a molecular weight of 2421.95 g/mol. Its IUPAC name is 6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;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-[[3-(oxan-4-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate.

Molecular Properties

• Compound Name: 6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;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-[[3-(oxan-4-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate
• PubChem CID: 158580212
• Molecular Formula: C133H153F4N31O8S
• Molecular Weight: 2421.95 g/mol
• Exact Mass: 2420.22
• IUPAC Name: 6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;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-[[3-(oxan-4-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate
• SMILES: CC1=C(C#Cc2cc3cnc(Nc4ccc(N(C)C5CCCNC5)cc4)nc3n(Cc3cnccc3N3CCOCC3)c2=O)N=CC1.CCN(C#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2cccc(SC)c2)c1=O)CC.CN(c1ccc(Nc2ncc3cc(C#Cc4nccn4C)c(=O)n(CC(F)(F)F)c3n2)cc1)C1CCNCC1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(NC4CCN(C)CC4)cc3)nc2n(Cc2ncccc2C2CCOCC2)c1=O.O.O.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C39H41N7O2.C36H39N9O2.C31H34FN7OS.C27H27F3N8O.2H2O.4H2/c1-27-6-3-4-7-28(27)9-10-30-24-31-25-41-39(43-33-13-11-32(12-14-33)42-34-15-20-45(2)21-16-34)44-37(31)46(38(30)47)26-36-35(8-5-19-40-36)29-17-22-48-23-18-29;1-25-11-15-39-32(25)10-5-26-20-27-22-40-36(41-29-6-8-30(9-7-29)43(2)31-4-3-13-37-23-31)42-34(27)45(35(26)46)24-28-21-38-14-12-33(28)44-16-18-47-19-17-44;1-4-37(5-2)14-11-23-18-24-20-34-31(35-25-9-10-28(27(32)19-25)38-15-12-33-13-16-38)36-29(24)39(30(23)40)21-22-7-6-8-26(17-22)41-3;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;;;;;;/h3-8,11-14,19,24-25,29,34,42H,15-18,20-23,26H2,1-2H3,(H,41,43,44);6-9,12,14-15,20-22,31,37H,3-4,11,13,16-19,23-24H2,1-2H3,(H,40,41,42);6-10,17-20,33H,4-5,12-13,15-16,21H2,1-3H3,(H,34,35,36);4-7,13-16,22,31H,9-12,17H2,1-2H3,(H,33,34,35);2*1H2;4*1H
• InChIKey: UDERLJXUOBCFAE-UHFFFAOYSA-N
• XLogP: 17.45
• TPSA: 444.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 27
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2421.95
LogP ≤ 5	17.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;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-[[3-(oxan-4-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

The IUPAC name of 6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;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-[[3-(oxan-4-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate (CID 158580212) is 6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;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-[[3-(oxan-4-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate.

What is the SMILES notation for 6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;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-[[3-(oxan-4-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

The canonical SMILES for 6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;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-[[3-(oxan-4-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate is CC1=C(C#Cc2cc3cnc(Nc4ccc(N(C)C5CCCNC5)cc4)nc3n(Cc3cnccc3N3CCOCC3)c2=O)N=CC1.CCN(C#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2cccc(SC)c2)c1=O)CC.CN(c1ccc(Nc2ncc3cc(C#Cc4nccn4C)c(=O)n(CC(F)(F)F)c3n2)cc1)C1CCNCC1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(NC4CCN(C)CC4)cc3)nc2n(Cc2ncccc2C2CCOCC2)c1=O.O.O.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;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-[[3-(oxan-4-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

The InChIKey is UDERLJXUOBCFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N7O2.C36H39N9O2.C31H34FN7OS.C27H27F3N8O.2H2O.4H2/c1-27-6-3-4-7-28(27)9-10-30-24-31-25-41-39(43-33-13-11-32(12-14-33)42-34-15-20-45(2)21-16-34)44-37(31)46(38(30)47)26-36-35(8-5-19-40-36)29-17-22-48-23-18-29;1-25-11-15-39-32(25)10-5-26-20-27-22-40-36(41-29-6-8-30(9-7-29)43(2)31-4-3-13-37-23-31)42-34(27)45(35(26)46)24-28-21-38-14-12-33(28)44-16-18-47-19-17-44;1-4-37(5-2)14-11-23-18-24-20-34-31(35-25-9-10-28(27(32)19-25)38-15-12-33-13-16-38)36-29(24)39(30(23)40)21-22-7-6-8-26(17-22)41-3;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;;;;;;/h3-8,11-14,19,24-25,29,34,42H,15-18,20-23,26H2,1-2H3,(H,41,43,44);6-9,12,14-15,20-22,31,37H,3-4,11,13,16-19,23-24H2,1-2H3,(H,40,41,42);6-10,17-20,33H,4-5,12-13,15-16,21H2,1-3H3,(H,34,35,36);4-7,13-16,22,31H,9-12,17H2,1-2H3,(H,33,34,35);2*1H2;4*1H.

What are the key properties of 6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;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-[[3-(oxan-4-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;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-[[3-(oxan-4-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate has a molecular weight of 2421.95 g/mol, XLogP of 17.45, 27 rotatable bonds, 8 hydrogen bond donors, and 38 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-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;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-[[3-(oxan-4-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate is sourced from PubChem (CID 158580212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).