4-[2-(2-aminoethoxy)ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide;2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid

C88H94F2N22O13 — CID 157178554

About 4-[2-(2-aminoethoxy)ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide;2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid

4-[2-(2-aminoethoxy)ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide;2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid (PubChem CID 157178554) has the molecular formula C88H94F2N22O13 and a molecular weight of 1705.86 g/mol. Its IUPAC name is 4-[2-(2-aminoethoxy)ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide;2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 4-[2-(2-aminoethoxy)ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide;2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid
• PubChem CID: 157178554
• Molecular Formula: C88H94F2N22O13
• Molecular Weight: 1705.86 g/mol
• Exact Mass: 1704.73
• IUPAC Name: 4-[2-(2-aminoethoxy)ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide;2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid
• SMILES: NCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(CN1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1)NCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)CN1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
• InChI: InChI=1S/C44H46FN11O6.C27H28FN7O2.C17H20N4O5/c45-29-6-1-5-28(25-29)33-10-4-18-54(33)38-14-13-36-48-26-35(56(36)51-38)31-8-3-11-37(49-31)53-21-19-52(20-22-53)27-40(58)47-17-24-62-23-16-46-32-9-2-7-30-41(32)44(61)55(43(30)60)34-12-15-39(57)50-42(34)59;28-20-5-1-4-19(16-20)22-7-3-11-34(22)26-10-9-24-29-17-23(35(24)31-26)21-6-2-8-25(30-21)33-14-12-32(13-15-33)18-27(36)37;18-6-8-26-9-7-19-11-3-1-2-10-14(11)17(25)21(16(10)24)12-4-5-13(22)20-15(12)23/h1-3,5-9,11,13-14,25-26,33-34,46H,4,10,12,15-24,27H2,(H,47,58)(H,50,57,59);1-2,4-6,8-10,16-17,22H,3,7,11-15,18H2,(H,36,37);1-3,12,19H,4-9,18H2,(H,20,22,23)/t33-,34?;22-;/m11./s1
• InChIKey: AOHOLOLALNYLDF-CSUKLGPHSA-N
• XLogP: 5.99
• TPSA: 407.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1705.86
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoethoxy)ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide;2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid?

The IUPAC name of 4-[2-(2-aminoethoxy)ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide;2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid (CID 157178554) is 4-[2-(2-aminoethoxy)ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide;2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 4-[2-(2-aminoethoxy)ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide;2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid?

The canonical SMILES for 4-[2-(2-aminoethoxy)ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide;2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid is NCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(CN1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1)NCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)CN1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1.

What is the InChIKey of 4-[2-(2-aminoethoxy)ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide;2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid?

The InChIKey is AOHOLOLALNYLDF-CSUKLGPHSA-N. The full InChI is InChI=1S/C44H46FN11O6.C27H28FN7O2.C17H20N4O5/c45-29-6-1-5-28(25-29)33-10-4-18-54(33)38-14-13-36-48-26-35(56(36)51-38)31-8-3-11-37(49-31)53-21-19-52(20-22-53)27-40(58)47-17-24-62-23-16-46-32-9-2-7-30-41(32)44(61)55(43(30)60)34-12-15-39(57)50-42(34)59;28-20-5-1-4-19(16-20)22-7-3-11-34(22)26-10-9-24-29-17-23(35(24)31-26)21-6-2-8-25(30-21)33-14-12-32(13-15-33)18-27(36)37;18-6-8-26-9-7-19-11-3-1-2-10-14(11)17(25)21(16(10)24)12-4-5-13(22)20-15(12)23/h1-3,5-9,11,13-14,25-26,33-34,46H,4,10,12,15-24,27H2,(H,47,58)(H,50,57,59);1-2,4-6,8-10,16-17,22H,3,7,11-15,18H2,(H,36,37);1-3,12,19H,4-9,18H2,(H,20,22,23)/t33-,34?;22-;/m11./s1.

What are the key properties of 4-[2-(2-aminoethoxy)ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide;2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid?

4-[2-(2-aminoethoxy)ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide;2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid has a molecular weight of 1705.86 g/mol, XLogP of 5.99, 27 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-aminoethoxy)ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide;2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 157178554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).