8-ethyl-6-[2-(2-fluorophenoxy)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[[2-(2-methoxyethyl)furan-3-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[3-(trifluoromethyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-propan-2-ylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate

C127H148F4N26O11 — CID 160589592

About 8-ethyl-6-[2-(2-fluorophenoxy)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[[2-(2-methoxyethyl)furan-3-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[3-(trifluoromethyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-propan-2-ylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate

8-ethyl-6-[2-(2-fluorophenoxy)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[[2-(2-methoxyethyl)furan-3-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[3-(trifluoromethyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-propan-2-ylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate (PubChem CID 160589592) has the molecular formula C127H148F4N26O11 and a molecular weight of 2290.74 g/mol. Its IUPAC name is 8-ethyl-6-[2-(2-fluorophenoxy)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[[2-(2-methoxyethyl)furan-3-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[3-(trifluoromethyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-propan-2-ylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate.

Molecular Properties

• Compound Name: 8-ethyl-6-[2-(2-fluorophenoxy)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[[2-(2-methoxyethyl)furan-3-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[3-(trifluoromethyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-propan-2-ylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate
• PubChem CID: 160589592
• Molecular Formula: C127H148F4N26O11
• Molecular Weight: 2290.74 g/mol
• Exact Mass: 2289.18
• IUPAC Name: 8-ethyl-6-[2-(2-fluorophenoxy)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[[2-(2-methoxyethyl)furan-3-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[3-(trifluoromethyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-propan-2-ylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate
• SMILES: C#Cc1cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc2n(Cc2cncn2C(F)(F)F)c1=O.CCN1CCC(C#Cc2cc3cnc(Nc4ccc(N(C)C5CCCNC5)cc4)nc3n(Cc3ccoc3CCOC)c2=O)CC1.CCn1c(=O)c(C#COc2ccccc2F)cc2cnc(Nc3ccc(NC4CCCN(C)C4)cc3)nc21.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(NC5CCN(C)CC5)cc4)nc3n(Cc3occc3C(C)C)c2=O)cc1.O.O.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C36H45N7O3.C36H38N6O2.C29H29FN6O2.C26H24F3N7O2.2H2O.4H2/c1-4-42-18-13-26(14-19-42)7-8-27-22-29-23-38-36(39-30-9-11-31(12-10-30)41(2)32-6-5-17-37-24-32)40-34(29)43(35(27)44)25-28-15-21-46-33(28)16-20-45-3;1-24(2)32-17-20-44-33(32)23-42-34-28(21-27(35(42)43)10-9-26-7-5-25(3)6-8-26)22-37-36(40-34)39-30-13-11-29(12-14-30)38-31-15-18-41(4)19-16-31;1-3-36-27-21(17-20(28(36)37)14-16-38-26-9-5-4-8-25(26)30)18-31-29(34-27)33-23-12-10-22(11-13-23)32-24-7-6-15-35(2)19-24;1-3-17-11-18-12-31-25(32-19-6-8-21(9-7-19)38-22-5-4-10-34(2)15-22)33-23(18)35(24(17)37)14-20-13-30-16-36(20)26(27,28)29;;;;;;/h9-12,15,21-23,26,32,37H,4-6,13-14,16-20,24-25H2,1-3H3,(H,38,39,40);5-8,11-14,17,20-22,24,31,38H,15-16,18-19,23H2,1-4H3,(H,37,39,40);4-5,8-13,17-18,24,32H,3,6-7,15,19H2,1-2H3,(H,31,33,34);1,6-9,11-13,16,22H,4-5,10,14-15H2,2H3,(H,31,32,33);2*1H2;4*1H
• InChIKey: XOGYONMDEULZQZ-UHFFFAOYSA-N
• XLogP: 18.78
• TPSA: 426.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 35
• Rotatable Bonds: 29
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2290.74
LogP ≤ 5	18.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-6-[2-(2-fluorophenoxy)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[[2-(2-methoxyethyl)furan-3-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[3-(trifluoromethyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-propan-2-ylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

The IUPAC name of 8-ethyl-6-[2-(2-fluorophenoxy)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[[2-(2-methoxyethyl)furan-3-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[3-(trifluoromethyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-propan-2-ylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate (CID 160589592) is 8-ethyl-6-[2-(2-fluorophenoxy)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[[2-(2-methoxyethyl)furan-3-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[3-(trifluoromethyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-propan-2-ylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate.

What is the SMILES notation for 8-ethyl-6-[2-(2-fluorophenoxy)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[[2-(2-methoxyethyl)furan-3-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[3-(trifluoromethyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-propan-2-ylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

The canonical SMILES for 8-ethyl-6-[2-(2-fluorophenoxy)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[[2-(2-methoxyethyl)furan-3-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[3-(trifluoromethyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-propan-2-ylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate is C#Cc1cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc2n(Cc2cncn2C(F)(F)F)c1=O.CCN1CCC(C#Cc2cc3cnc(Nc4ccc(N(C)C5CCCNC5)cc4)nc3n(Cc3ccoc3CCOC)c2=O)CC1.CCn1c(=O)c(C#COc2ccccc2F)cc2cnc(Nc3ccc(NC4CCCN(C)C4)cc3)nc21.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(NC5CCN(C)CC5)cc4)nc3n(Cc3occc3C(C)C)c2=O)cc1.O.O.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 8-ethyl-6-[2-(2-fluorophenoxy)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[[2-(2-methoxyethyl)furan-3-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[3-(trifluoromethyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-propan-2-ylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

The InChIKey is XOGYONMDEULZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N7O3.C36H38N6O2.C29H29FN6O2.C26H24F3N7O2.2H2O.4H2/c1-4-42-18-13-26(14-19-42)7-8-27-22-29-23-38-36(39-30-9-11-31(12-10-30)41(2)32-6-5-17-37-24-32)40-34(29)43(35(27)44)25-28-15-21-46-33(28)16-20-45-3;1-24(2)32-17-20-44-33(32)23-42-34-28(21-27(35(42)43)10-9-26-7-5-25(3)6-8-26)22-37-36(40-34)39-30-13-11-29(12-14-30)38-31-15-18-41(4)19-16-31;1-3-36-27-21(17-20(28(36)37)14-16-38-26-9-5-4-8-25(26)30)18-31-29(34-27)33-23-12-10-22(11-13-23)32-24-7-6-15-35(2)19-24;1-3-17-11-18-12-31-25(32-19-6-8-21(9-7-19)38-22-5-4-10-34(2)15-22)33-23(18)35(24(17)37)14-20-13-30-16-36(20)26(27,28)29;;;;;;/h9-12,15,21-23,26,32,37H,4-6,13-14,16-20,24-25H2,1-3H3,(H,38,39,40);5-8,11-14,17,20-22,24,31,38H,15-16,18-19,23H2,1-4H3,(H,37,39,40);4-5,8-13,17-18,24,32H,3,6-7,15,19H2,1-2H3,(H,31,33,34);1,6-9,11-13,16,22H,4-5,10,14-15H2,2H3,(H,31,32,33);2*1H2;4*1H.

What are the key properties of 8-ethyl-6-[2-(2-fluorophenoxy)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[[2-(2-methoxyethyl)furan-3-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[3-(trifluoromethyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-propan-2-ylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

8-ethyl-6-[2-(2-fluorophenoxy)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[[2-(2-methoxyethyl)furan-3-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[3-(trifluoromethyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-propan-2-ylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate has a molecular weight of 2290.74 g/mol, XLogP of 18.78, 29 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethyl-6-[2-(2-fluorophenoxy)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[[2-(2-methoxyethyl)furan-3-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[3-(trifluoromethyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-propan-2-ylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate is sourced from PubChem (CID 160589592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).