4-[2-[2-[amino-[(E)-3-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C40H44N14O5 — CID 171566957

About 4-[2-[2-[amino-[(E)-3-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[2-[amino-[(E)-3-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171566957) has the molecular formula C40H44N14O5 and a molecular weight of 800.89 g/mol. Its IUPAC name is 4-[2-[2-[amino-[(E)-3-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[2-[amino-[(E)-3-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 171566957
• Molecular Formula: C40H44N14O5
• Molecular Weight: 800.89 g/mol
• Exact Mass: 800.36
• IUPAC Name: 4-[2-[2-[amino-[(E)-3-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C/C=C/N(N)CCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)n2)n1
• InChI: InChI=1S/C40H44N14O5/c41-33-24-43-23-30(47-33)31-25-52-15-11-45-37(52)36(48-31)46-26-5-7-27(8-6-26)51-18-16-50(17-19-51)13-2-14-53(42)20-22-59-21-12-44-29-4-1-3-28-35(29)40(58)54(39(28)57)32-9-10-34(55)49-38(32)56/h1-8,11,14-15,23-25,32,44H,9-10,12-13,16-22,42H2,(H2,41,47)(H,46,48)(H,49,55,56)/b14-2+
• InChIKey: KGOFBNSCTKVKOW-JLZUIIAYSA-N
• XLogP: 1.85
• TPSA: 234.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.89
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[amino-[(E)-3-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[2-[2-[amino-[(E)-3-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171566957) is 4-[2-[2-[amino-[(E)-3-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[2-[2-[amino-[(E)-3-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[2-[2-[amino-[(E)-3-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C/C=C/N(N)CCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)n2)n1.

What is the InChIKey of 4-[2-[2-[amino-[(E)-3-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is KGOFBNSCTKVKOW-JLZUIIAYSA-N. The full InChI is InChI=1S/C40H44N14O5/c41-33-24-43-23-30(47-33)31-25-52-15-11-45-37(52)36(48-31)46-26-5-7-27(8-6-26)51-18-16-50(17-19-51)13-2-14-53(42)20-22-59-21-12-44-29-4-1-3-28-35(29)40(58)54(39(28)57)32-9-10-34(55)49-38(32)56/h1-8,11,14-15,23-25,32,44H,9-10,12-13,16-22,42H2,(H2,41,47)(H,46,48)(H,49,55,56)/b14-2+.

What are the key properties of 4-[2-[2-[amino-[(E)-3-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[2-[2-[amino-[(E)-3-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 800.89 g/mol, XLogP of 1.85, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[amino-[(E)-3-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171566957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).