2-[2-[2-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;3-[2-[2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-oxoethyl]piperidine-2,6-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole

C89H108F2N14O19S — CID 158466049

About 2-[2-[2-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;3-[2-[2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-oxoethyl]piperidine-2,6-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole

2-[2-[2-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;3-[2-[2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-oxoethyl]piperidine-2,6-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole (PubChem CID 158466049) has the molecular formula C89H108F2N14O19S and a molecular weight of 1747.98 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;3-[2-[2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-oxoethyl]piperidine-2,6-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;3-[2-[2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-oxoethyl]piperidine-2,6-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole
• PubChem CID: 158466049
• Molecular Formula: C89H108F2N14O19S
• Molecular Weight: 1747.98 g/mol
• Exact Mass: 1746.76
• IUPAC Name: 2-[2-[2-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;3-[2-[2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-oxoethyl]piperidine-2,6-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole
• SMILES: C[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CCN1CCOCCOCCOCCOc1ccc(C(=O)CC2CCC(=O)NC2=O)c(F)c1.C[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1.Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOc2ccc(C(=O)NC3CCC(=O)NC3=O)c(F)c2)cc1
• InChI: InChI=1S/C41H50FN7O8.C27H33FN2O10S.C21H25N5O/c1-27-25-49(37-24-35(43-26-44-37)39-32-22-30(57-41(2)9-10-41)5-7-34(32)46-47-39)12-11-48(27)13-14-53-15-16-54-17-18-55-19-20-56-29-4-6-31(33(42)23-29)36(50)21-28-3-8-38(51)45-40(28)52;1-19-2-5-21(6-3-19)41(34,35)40-17-15-38-13-11-36-10-12-37-14-16-39-20-4-7-22(23(28)18-20)26(32)29-24-8-9-25(31)30-27(24)33;1-14-12-26(8-7-22-14)19-10-18(24-13-25-19)20-17-9-16(27-21(2)5-6-21)4-3-15(17)11-23-20/h4-7,22-24,26-28H,3,8-21,25H2,1-2H3,(H,46,47)(H,45,51,52);2-7,18,24H,8-17H2,1H3,(H,29,32)(H,30,31,33);3-4,9-10,13-14,22H,5-8,11-12H2,1-2H3/t27-,28?;;14-/m0.0/s1
• InChIKey: HFTLBQUYWJDWGJ-WQJMCCEOSA-N
• XLogP: 8.42
• TPSA: 388.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 41
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1747.98
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;3-[2-[2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-oxoethyl]piperidine-2,6-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole?

The IUPAC name of 2-[2-[2-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;3-[2-[2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-oxoethyl]piperidine-2,6-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole (CID 158466049) is 2-[2-[2-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;3-[2-[2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-oxoethyl]piperidine-2,6-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole.

What is the SMILES notation for 2-[2-[2-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;3-[2-[2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-oxoethyl]piperidine-2,6-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole?

The canonical SMILES for 2-[2-[2-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;3-[2-[2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-oxoethyl]piperidine-2,6-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole is C[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CCN1CCOCCOCCOCCOc1ccc(C(=O)CC2CCC(=O)NC2=O)c(F)c1.C[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1.Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOc2ccc(C(=O)NC3CCC(=O)NC3=O)c(F)c2)cc1.

What is the InChIKey of 2-[2-[2-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;3-[2-[2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-oxoethyl]piperidine-2,6-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole?

The InChIKey is HFTLBQUYWJDWGJ-WQJMCCEOSA-N. The full InChI is InChI=1S/C41H50FN7O8.C27H33FN2O10S.C21H25N5O/c1-27-25-49(37-24-35(43-26-44-37)39-32-22-30(57-41(2)9-10-41)5-7-34(32)46-47-39)12-11-48(27)13-14-53-15-16-54-17-18-55-19-20-56-29-4-6-31(33(42)23-29)36(50)21-28-3-8-38(51)45-40(28)52;1-19-2-5-21(6-3-19)41(34,35)40-17-15-38-13-11-36-10-12-37-14-16-39-20-4-7-22(23(28)18-20)26(32)29-24-8-9-25(31)30-27(24)33;1-14-12-26(8-7-22-14)19-10-18(24-13-25-19)20-17-9-16(27-21(2)5-6-21)4-3-15(17)11-23-20/h4-7,22-24,26-28H,3,8-21,25H2,1-2H3,(H,46,47)(H,45,51,52);2-7,18,24H,8-17H2,1H3,(H,29,32)(H,30,31,33);3-4,9-10,13-14,22H,5-8,11-12H2,1-2H3/t27-,28?;;14-/m0.0/s1.

What are the key properties of 2-[2-[2-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;3-[2-[2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-oxoethyl]piperidine-2,6-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole?

2-[2-[2-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;3-[2-[2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-oxoethyl]piperidine-2,6-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole has a molecular weight of 1747.98 g/mol, XLogP of 8.42, 41 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;3-[2-[2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-oxoethyl]piperidine-2,6-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole is sourced from PubChem (CID 158466049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).