5-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-[2-[2-[2-(4-tert-butylpiperazin-1-yl)ethoxy]ethoxy]ethyl]-N-[2-[4-[5-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-2-pyridinyl]piperazin-1-yl]-2-methylpropyl]-2,5-dimethylhexan-2-amine

C50H95F2N7O6 — CID 135279186

IUPAC5-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-[2-[2-[2-(4-tert-butylpiperazin-1-yl)ethoxy]ethoxy]ethyl]-N-[2-[4-[5-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-2-pyridinyl]piperazin-1-yl]-2-methylpropyl]-2,5-dimethylhexan-2-amine
SMILESCC(C)(C)NCCOCCOC(C)(C)CCC(C)(C)N(CCOCCOCCN1CCN(C(C)(C)C)CC1)CC(C)(C)N1CCN(c2ccc(OCC(F)(F)COC(C)(C)C)cn2)CC1
InChIInChI=1S/C50H95F2N7O6/c1-44(2,3)54-20-31-60-36-37-64-49(14,15)19-18-47(10,11)59(30-33-62-35-34-61-32-29-55-21-25-57(26-22-55)45(4,5)6)39-48(12,13)58-27-23-56(24-28-58)43-17-16-42(38-53-43)63-40-50(51,52)41-65-46(7,8)9/h16-17,38,54H,18-37,39-41H2,1-15H3
InChIKeyIGTDAIGQOOIGLJ-UHFFFAOYSA-N
MW928.35 g/mol
LogP7.32
Rot. Bonds29

About 5-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-[2-[2-[2-(4-tert-butylpiperazin-1-yl)ethoxy]ethoxy]ethyl]-N-[2-[4-[5-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-2-pyridinyl]piperazin-1-yl]-2-methylpropyl]-2,5-dimethylhexan-2-amine

5-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-[2-[2-[2-(4-tert-butylpiperazin-1-yl)ethoxy]ethoxy]ethyl]-N-[2-[4-[5-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-2-pyridinyl]piperazin-1-yl]-2-methylpropyl]-2,5-dimethylhexan-2-amine (PubChem CID 135279186) has the molecular formula C50H95F2N7O6 and a molecular weight of 928.35 g/mol. Its IUPAC name is 5-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-[2-[2-[2-(4-tert-butylpiperazin-1-yl)ethoxy]ethoxy]ethyl]-N-[2-[4-[5-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-2-pyridinyl]piperazin-1-yl]-2-methylpropyl]-2,5-dimethylhexan-2-amine.

Molecular Properties

Compound Name5-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-[2-[2-[2-(4-tert-butylpiperazin-1-yl)ethoxy]ethoxy]ethyl]-N-[2-[4-[5-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-2-pyridinyl]piperazin-1-yl]-2-methylpropyl]-2,5-dimethylhexan-2-amine
PubChem CID135279186
Molecular FormulaC50H95F2N7O6
Molecular Weight928.35 g/mol
Exact Mass927.73
IUPAC Name5-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-[2-[2-[2-(4-tert-butylpiperazin-1-yl)ethoxy]ethoxy]ethyl]-N-[2-[4-[5-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-2-pyridinyl]piperazin-1-yl]-2-methylpropyl]-2,5-dimethylhexan-2-amine
SMILESCC(C)(C)NCCOCCOC(C)(C)CCC(C)(C)N(CCOCCOCCN1CCN(C(C)(C)C)CC1)CC(C)(C)N1CCN(c2ccc(OCC(F)(F)COC(C)(C)C)cn2)CC1
InChIInChI=1S/C50H95F2N7O6/c1-44(2,3)54-20-31-60-36-37-64-49(14,15)19-18-47(10,11)59(30-33-62-35-34-61-32-29-55-21-25-57(26-22-55)45(4,5)6)39-48(12,13)58-27-23-56(24-28-58)43-17-16-42(38-53-43)63-40-50(51,52)41-65-46(7,8)9/h16-17,38,54H,18-37,39-41H2,1-15H3
InChIKeyIGTDAIGQOOIGLJ-UHFFFAOYSA-N
XLogP7.32
TPSA96.50 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.35
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-[2-[2-[2-(4-tert-butylpiperazin-1-yl)ethoxy]ethoxy]ethyl]-N-[2-[4-[5-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-2-pyridinyl]piperazin-1-yl]-2-methylpropyl]-2,5-dimethylhexan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-[2-[2-[2-(4-tert-butylpiperazin-1-yl)ethoxy]ethoxy]ethyl]-N-[2-[4-[5-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-2-pyridinyl]piperazin-1-yl]-2-methylpropyl]-2,5-dimethylhexan-2-amine?
The IUPAC name of 5-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-[2-[2-[2-(4-tert-butylpiperazin-1-yl)ethoxy]ethoxy]ethyl]-N-[2-[4-[5-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-2-pyridinyl]piperazin-1-yl]-2-methylpropyl]-2,5-dimethylhexan-2-amine (CID 135279186) is 5-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-[2-[2-[2-(4-tert-butylpiperazin-1-yl)ethoxy]ethoxy]ethyl]-N-[2-[4-[5-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-2-pyridinyl]piperazin-1-yl]-2-methylpropyl]-2,5-dimethylhexan-2-amine.
What is the SMILES notation for 5-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-[2-[2-[2-(4-tert-butylpiperazin-1-yl)ethoxy]ethoxy]ethyl]-N-[2-[4-[5-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-2-pyridinyl]piperazin-1-yl]-2-methylpropyl]-2,5-dimethylhexan-2-amine?
The canonical SMILES for 5-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-[2-[2-[2-(4-tert-butylpiperazin-1-yl)ethoxy]ethoxy]ethyl]-N-[2-[4-[5-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-2-pyridinyl]piperazin-1-yl]-2-methylpropyl]-2,5-dimethylhexan-2-amine is CC(C)(C)NCCOCCOC(C)(C)CCC(C)(C)N(CCOCCOCCN1CCN(C(C)(C)C)CC1)CC(C)(C)N1CCN(c2ccc(OCC(F)(F)COC(C)(C)C)cn2)CC1.
What is the InChIKey of 5-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-[2-[2-[2-(4-tert-butylpiperazin-1-yl)ethoxy]ethoxy]ethyl]-N-[2-[4-[5-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-2-pyridinyl]piperazin-1-yl]-2-methylpropyl]-2,5-dimethylhexan-2-amine?
The InChIKey is IGTDAIGQOOIGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H95F2N7O6/c1-44(2,3)54-20-31-60-36-37-64-49(14,15)19-18-47(10,11)59(30-33-62-35-34-61-32-29-55-21-25-57(26-22-55)45(4,5)6)39-48(12,13)58-27-23-56(24-28-58)43-17-16-42(38-53-43)63-40-50(51,52)41-65-46(7,8)9/h16-17,38,54H,18-37,39-41H2,1-15H3.
What are the key properties of 5-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-[2-[2-[2-(4-tert-butylpiperazin-1-yl)ethoxy]ethoxy]ethyl]-N-[2-[4-[5-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-2-pyridinyl]piperazin-1-yl]-2-methylpropyl]-2,5-dimethylhexan-2-amine?
5-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-[2-[2-[2-(4-tert-butylpiperazin-1-yl)ethoxy]ethoxy]ethyl]-N-[2-[4-[5-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-2-pyridinyl]piperazin-1-yl]-2-methylpropyl]-2,5-dimethylhexan-2-amine has a molecular weight of 928.35 g/mol, XLogP of 7.32, 29 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-[2-[2-[2-(4-tert-butylpiperazin-1-yl)ethoxy]ethoxy]ethyl]-N-[2-[4-[5-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-2-pyridinyl]piperazin-1-yl]-2-methylpropyl]-2,5-dimethylhexan-2-amine is sourced from PubChem (CID 135279186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).