6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate

C129H151F3N30O11S — CID 158468059

About 6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate

6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate (PubChem CID 158468059) has the molecular formula C129H151F3N30O11S and a molecular weight of 2386.89 g/mol. Its IUPAC name is 6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate.

Molecular Properties

• Compound Name: 6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate
• PubChem CID: 158468059
• Molecular Formula: C129H151F3N30O11S
• Molecular Weight: 2386.89 g/mol
• Exact Mass: 2385.19
• IUPAC Name: 6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate
• SMILES: CCc1occc1Cn1c(=O)c(C#CN(CC)CC)cc2cnc(Nc3ccc(NC4CCN(C)CC4)cc3)nc21.CN(c1ccc(Nc2ncc3cc(C#Cc4nccn4C)c(=O)n(Cc4ccnn4CC(F)(F)F)c3n2)cc1)C1CCCNC1.CN1CCCC(Oc2ccc(Nc3ncc4cc(C#CC5CCCCO5)c(=O)n(Cc5cncn5-c5nccs5)c4n3)cc2)C1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(OC4CCN(C)CC4)cc3)nc2n(C2CCOCC2)c1=O.O.O.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C33H34N8O3S.C33H35N5O3.C32H39N7O2.C31H31F3N10O.2H2O.4H2/c1-39-14-4-6-29(21-39)44-28-11-8-25(9-12-28)37-32-36-18-24-17-23(7-10-27-5-2-3-15-43-27)31(42)40(30(24)38-32)20-26-19-34-22-41(26)33-35-13-16-45-33;1-23-5-3-4-6-24(23)7-8-25-21-26-22-34-33(36-31(26)38(32(25)39)28-15-19-40-20-16-28)35-27-9-11-29(12-10-27)41-30-13-17-37(2)18-14-30;1-5-29-24(15-19-41-29)22-39-30-25(20-23(31(39)40)12-18-38(6-2)7-3)21-33-32(36-30)35-27-10-8-26(9-11-27)34-28-13-16-37(4)17-14-28;1-41-15-14-36-27(41)10-5-21-16-22-17-37-30(39-23-6-8-24(9-7-23)42(2)25-4-3-12-35-18-25)40-28(22)43(29(21)45)19-26-11-13-38-44(26)20-31(32,33)34;;;;;;/h8-9,11-13,16-19,22,27,29H,2-6,14-15,20-21H2,1H3,(H,36,37,38);3-6,9-12,21-22,28,30H,13-20H2,1-2H3,(H,34,35,36);8-11,15,19-21,28,34H,5-7,13-14,16-17,22H2,1-4H3,(H,33,35,36);6-9,11,13-17,25,35H,3-4,12,18-20H2,1-2H3,(H,37,39,40);2*1H2;4*1H
• InChIKey: QGTYTTJARXUXLS-UHFFFAOYSA-N
• XLogP: 17.58
• TPSA: 458.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 40
• Rotatable Bonds: 28
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2386.89
LogP ≤ 5	17.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'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]-8-[(2-ethylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

The IUPAC name of 6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate (CID 158468059) is 6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate.

What is the SMILES notation for 6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

The canonical SMILES for 6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate is CCc1occc1Cn1c(=O)c(C#CN(CC)CC)cc2cnc(Nc3ccc(NC4CCN(C)CC4)cc3)nc21.CN(c1ccc(Nc2ncc3cc(C#Cc4nccn4C)c(=O)n(Cc4ccnn4CC(F)(F)F)c3n2)cc1)C1CCCNC1.CN1CCCC(Oc2ccc(Nc3ncc4cc(C#CC5CCCCO5)c(=O)n(Cc5cncn5-c5nccs5)c4n3)cc2)C1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(OC4CCN(C)CC4)cc3)nc2n(C2CCOCC2)c1=O.O.O.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

The InChIKey is QGTYTTJARXUXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O3S.C33H35N5O3.C32H39N7O2.C31H31F3N10O.2H2O.4H2/c1-39-14-4-6-29(21-39)44-28-11-8-25(9-12-28)37-32-36-18-24-17-23(7-10-27-5-2-3-15-43-27)31(42)40(30(24)38-32)20-26-19-34-22-41(26)33-35-13-16-45-33;1-23-5-3-4-6-24(23)7-8-25-21-26-22-34-33(36-31(26)38(32(25)39)28-15-19-40-20-16-28)35-27-9-11-29(12-10-27)41-30-13-17-37(2)18-14-30;1-5-29-24(15-19-41-29)22-39-30-25(20-23(31(39)40)12-18-38(6-2)7-3)21-33-32(36-30)35-27-10-8-26(9-11-27)34-28-13-16-37(4)17-14-28;1-41-15-14-36-27(41)10-5-21-16-22-17-37-30(39-23-6-8-24(9-7-23)42(2)25-4-3-12-35-18-25)40-28(22)43(29(21)45)19-26-11-13-38-44(26)20-31(32,33)34;;;;;;/h8-9,11-13,16-19,22,27,29H,2-6,14-15,20-21H2,1H3,(H,36,37,38);3-6,9-12,21-22,28,30H,13-20H2,1-2H3,(H,34,35,36);8-11,15,19-21,28,34H,5-7,13-14,16-17,22H2,1-4H3,(H,33,35,36);6-9,11,13-17,25,35H,3-4,12,18-20H2,1-2H3,(H,37,39,40);2*1H2;4*1H.

What are the key properties of 6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate has a molecular weight of 2386.89 g/mol, XLogP of 17.58, 28 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate is sourced from PubChem (CID 158468059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).