4-[4-[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]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

C43H48N12O7 — CID 171566836

IUPAC4-[4-[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]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N1C(=O)c2cccc(OCCOCC(=O)N3CCC(N4CCN(c5ccc(Nc6nc(-c7cncc(N)n7)cn7ccnc67)cc5)CC4)CC3)c2C1=O
InChIInChI=1S/C43H48N12O7/c1-45-37(57)10-9-31(26-56)55-42(59)32-3-2-4-35(39(32)43(55)60)62-22-21-61-27-38(58)53-14-11-30(12-15-53)52-19-17-51(18-20-52)29-7-5-28(6-8-29)48-40-41-47-13-16-54(41)25-34(50-40)33-23-46-24-36(44)49-33/h2-8,13,16,23-26,30-31H,9-12,14-15,17-22,27H2,1H3,(H2,44,49)(H,45,57)(H,48,50)
InChIKeyUVOMCIDLAJZVCC-UHFFFAOYSA-N
MW844.93 g/mol
LogP2.41
Rot. Bonds16

About 4-[4-[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]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

4-[4-[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]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 171566836) has the molecular formula C43H48N12O7 and a molecular weight of 844.93 g/mol. Its IUPAC name is 4-[4-[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]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name4-[4-[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]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID171566836
Molecular FormulaC43H48N12O7
Molecular Weight844.93 g/mol
Exact Mass844.38
IUPAC Name4-[4-[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]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N1C(=O)c2cccc(OCCOCC(=O)N3CCC(N4CCN(c5ccc(Nc6nc(-c7cncc(N)n7)cn7ccnc67)cc5)CC4)CC3)c2C1=O
InChIInChI=1S/C43H48N12O7/c1-45-37(57)10-9-31(26-56)55-42(59)32-3-2-4-35(39(32)43(55)60)62-22-21-61-27-38(58)53-14-11-30(12-15-53)52-19-17-51(18-20-52)29-7-5-28(6-8-29)48-40-41-47-13-16-54(41)25-34(50-40)33-23-46-24-36(44)49-33/h2-8,13,16,23-26,30-31H,9-12,14-15,17-22,27H2,1H3,(H2,44,49)(H,45,57)(H,48,50)
InChIKeyUVOMCIDLAJZVCC-UHFFFAOYSA-N
XLogP2.41
TPSA222.82 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.93
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[4-[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]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide with MolForge

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Related Compounds

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
4-[2-[2-[2-[2-[2-[4-[4-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171566873
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
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-yl]carbamate
CID 118187635
tert-butyl 4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxypiperidine-1-carboxylate
CID 170701570
4-[1,3-dioxo-4-[2-oxo-2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]ethoxy]isoindol-2-yl]-N-methyl-5-oxopentanamide;formaldehyde
CID 145256247
4-[4-[2-[2-[2-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 154977820
2-[5-[[6-(6-amino-5-methylpyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-[4-(oxetan-3-yl)piperazin-1-yl]phenoxy]ethanol
CID 118161065
N-methyl-4-(4-methyl-1,3-dioxoisoindol-2-yl)-5-oxopentanamide;1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propane
CID 154659354
[4-[4-[[6-(6-amino-5-methylpyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]morpholin-2-yl]methanol
CID 118161077
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[3-[4-[4-[[5-(3-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]ethyl]acetamide
CID 170751087
5-(6-aminopyrazin-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine
CID 155635343

Frequently Asked Questions

What is the IUPAC name of 4-[4-[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]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 4-[4-[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]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (CID 171566836) is 4-[4-[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]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 4-[4-[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]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 4-[4-[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]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)N1C(=O)c2cccc(OCCOCC(=O)N3CCC(N4CCN(c5ccc(Nc6nc(-c7cncc(N)n7)cn7ccnc67)cc5)CC4)CC3)c2C1=O.
What is the InChIKey of 4-[4-[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]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is UVOMCIDLAJZVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N12O7/c1-45-37(57)10-9-31(26-56)55-42(59)32-3-2-4-35(39(32)43(55)60)62-22-21-61-27-38(58)53-14-11-30(12-15-53)52-19-17-51(18-20-52)29-7-5-28(6-8-29)48-40-41-47-13-16-54(41)25-34(50-40)33-23-46-24-36(44)49-33/h2-8,13,16,23-26,30-31H,9-12,14-15,17-22,27H2,1H3,(H2,44,49)(H,45,57)(H,48,50).
What are the key properties of 4-[4-[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]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
4-[4-[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]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 844.93 g/mol, XLogP of 2.41, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[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]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 171566836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).