N-[2-[2-[2-[4-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide

C46H51N13O9 — CID 171566960

About N-[2-[2-[2-[4-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide

N-[2-[2-[2-[4-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (PubChem CID 171566960) has the molecular formula C46H51N13O9 and a molecular weight of 930.00 g/mol. Its IUPAC name is N-[2-[2-[2-[4-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[4-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
• PubChem CID: 171566960
• Molecular Formula: C46H51N13O9
• Molecular Weight: 930.00 g/mol
• Exact Mass: 929.39
• IUPAC Name: N-[2-[2-[2-[4-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
• SMILES: Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5CCN(C(=O)COCCOCCNC(=O)COc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)n2)n1
• InChI: InChI=1S/C46H51N13O9/c47-37-25-48-24-33(52-37)34-26-58-16-12-50-43(58)42(53-34)51-29-4-6-30(7-5-29)55-17-19-56(20-18-55)31-10-14-57(15-11-31)40(62)28-67-23-22-66-21-13-49-39(61)27-68-36-3-1-2-32-41(36)46(65)59(45(32)64)35-8-9-38(60)54-44(35)63/h1-7,12,16,24-26,31,35H,8-11,13-15,17-23,27-28H2,(H2,47,52)(H,49,61)(H,51,53)(H,54,60,63)
• InChIKey: SDTPBQWSHXSJHJ-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 261.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.00
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[4-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?

The IUPAC name of N-[2-[2-[2-[4-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (CID 171566960) is N-[2-[2-[2-[4-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.

What is the SMILES notation for N-[2-[2-[2-[4-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?

The canonical SMILES for N-[2-[2-[2-[4-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5CCN(C(=O)COCCOCCNC(=O)COc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)n2)n1.

What is the InChIKey of N-[2-[2-[2-[4-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?

The InChIKey is SDTPBQWSHXSJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51N13O9/c47-37-25-48-24-33(52-37)34-26-58-16-12-50-43(58)42(53-34)51-29-4-6-30(7-5-29)55-17-19-56(20-18-55)31-10-14-57(15-11-31)40(62)28-67-23-22-66-21-13-49-39(61)27-68-36-3-1-2-32-41(36)46(65)59(45(32)64)35-8-9-38(60)54-44(35)63/h1-7,12,16,24-26,31,35H,8-11,13-15,17-23,27-28H2,(H2,47,52)(H,49,61)(H,51,53)(H,54,60,63).

What are the key properties of N-[2-[2-[2-[4-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?

N-[2-[2-[2-[4-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide has a molecular weight of 930.00 g/mol, XLogP of 1.25, 17 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[4-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is sourced from PubChem (CID 171566960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).