2-N'-tert-butyl-2-N'-[2-[6-[5-[6-[2-(tert-butylamino)ethoxy]imidazo[1,2-a]pyridin-2-yl]-2,2,5-trimethylhexyl]-1-benzofuran-2-yl]ethyl]-2-N-[2-[[6-[5-[2-[(2-tert-butyl-1-benzofuran-5-yl)oxy]ethylamino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]ethyl]propane-2,2-diamine

C68H101N7O5 — CID 155215096

IUPAC2-N'-tert-butyl-2-N'-[2-[6-[5-[6-[2-(tert-butylamino)ethoxy]imidazo[1,2-a]pyridin-2-yl]-2,2,5-trimethylhexyl]-1-benzofuran-2-yl]ethyl]-2-N-[2-[[6-[5-[2-[(2-tert-butyl-1-benzofuran-5-yl)oxy]ethylamino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]ethyl]propane-2,2-diamine
SMILESCC(C)(CCC(C)(C)c1cn2cc(OCCNC(C)(C)C)ccc2n1)Cc1ccc2cc(CCN(C(C)(C)C)C(C)(C)NCCOc3cccc(C(C)(C)CCC(C)(C)NCCOc4ccc5oc(C(C)(C)C)cc5c4)n3)oc2c1
InChIInChI=1S/C68H101N7O5/c1-61(2,3)58-44-50-43-51(25-27-54(50)80-58)76-39-35-70-67(16,17)33-32-65(12,13)56-21-20-22-60(73-56)78-40-36-71-68(18,19)75(63(7,8)9)37-29-52-42-49-24-23-48(41-55(49)79-52)45-64(10,11)30-31-66(14,15)57-47-74-46-53(26-28-59(74)72-57)77-38-34-69-62(4,5)6/h20-28,41-44,46-47,69-71H,29-40,45H2,1-19H3
InChIKeyAZWXDGXCDPYNEF-UHFFFAOYSA-N
MW1096.60 g/mol
LogP15.17
Rot. Bonds28

About 2-N'-tert-butyl-2-N'-[2-[6-[5-[6-[2-(tert-butylamino)ethoxy]imidazo[1,2-a]pyridin-2-yl]-2,2,5-trimethylhexyl]-1-benzofuran-2-yl]ethyl]-2-N-[2-[[6-[5-[2-[(2-tert-butyl-1-benzofuran-5-yl)oxy]ethylamino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]ethyl]propane-2,2-diamine

2-N'-tert-butyl-2-N'-[2-[6-[5-[6-[2-(tert-butylamino)ethoxy]imidazo[1,2-a]pyridin-2-yl]-2,2,5-trimethylhexyl]-1-benzofuran-2-yl]ethyl]-2-N-[2-[[6-[5-[2-[(2-tert-butyl-1-benzofuran-5-yl)oxy]ethylamino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]ethyl]propane-2,2-diamine (PubChem CID 155215096) has the molecular formula C68H101N7O5 and a molecular weight of 1096.60 g/mol. Its IUPAC name is 2-N'-tert-butyl-2-N'-[2-[6-[5-[6-[2-(tert-butylamino)ethoxy]imidazo[1,2-a]pyridin-2-yl]-2,2,5-trimethylhexyl]-1-benzofuran-2-yl]ethyl]-2-N-[2-[[6-[5-[2-[(2-tert-butyl-1-benzofuran-5-yl)oxy]ethylamino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]ethyl]propane-2,2-diamine.

Molecular Properties

Compound Name2-N'-tert-butyl-2-N'-[2-[6-[5-[6-[2-(tert-butylamino)ethoxy]imidazo[1,2-a]pyridin-2-yl]-2,2,5-trimethylhexyl]-1-benzofuran-2-yl]ethyl]-2-N-[2-[[6-[5-[2-[(2-tert-butyl-1-benzofuran-5-yl)oxy]ethylamino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]ethyl]propane-2,2-diamine
PubChem CID155215096
Molecular FormulaC68H101N7O5
Molecular Weight1096.60 g/mol
Exact Mass1095.79
IUPAC Name2-N'-tert-butyl-2-N'-[2-[6-[5-[6-[2-(tert-butylamino)ethoxy]imidazo[1,2-a]pyridin-2-yl]-2,2,5-trimethylhexyl]-1-benzofuran-2-yl]ethyl]-2-N-[2-[[6-[5-[2-[(2-tert-butyl-1-benzofuran-5-yl)oxy]ethylamino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]ethyl]propane-2,2-diamine
SMILESCC(C)(CCC(C)(C)c1cn2cc(OCCNC(C)(C)C)ccc2n1)Cc1ccc2cc(CCN(C(C)(C)C)C(C)(C)NCCOc3cccc(C(C)(C)CCC(C)(C)NCCOc4ccc5oc(C(C)(C)C)cc5c4)n3)oc2c1
InChIInChI=1S/C68H101N7O5/c1-61(2,3)58-44-50-43-51(25-27-54(50)80-58)76-39-35-70-67(16,17)33-32-65(12,13)56-21-20-22-60(73-56)78-40-36-71-68(18,19)75(63(7,8)9)37-29-52-42-49-24-23-48(41-55(49)79-52)45-64(10,11)30-31-66(14,15)57-47-74-46-53(26-28-59(74)72-57)77-38-34-69-62(4,5)6/h20-28,41-44,46-47,69-71H,29-40,45H2,1-19H3
InChIKeyAZWXDGXCDPYNEF-UHFFFAOYSA-N
XLogP15.17
TPSA123.49 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001096.60
LogP ≤ 515.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-N'-tert-butyl-2-N'-[2-[6-[5-[6-[2-(tert-butylamino)ethoxy]imidazo[1,2-a]pyridin-2-yl]-2,2,5-trimethylhexyl]-1-benzofuran-2-yl]ethyl]-2-N-[2-[[6-[5-[2-[(2-tert-butyl-1-benzofuran-5-yl)oxy]ethylamino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]ethyl]propane-2,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N'-tert-butyl-2-N'-[2-[6-[5-[6-[2-(tert-butylamino)ethoxy]imidazo[1,2-a]pyridin-2-yl]-2,2,5-trimethylhexyl]-1-benzofuran-2-yl]ethyl]-2-N-[2-[[6-[5-[2-[(2-tert-butyl-1-benzofuran-5-yl)oxy]ethylamino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]ethyl]propane-2,2-diamine?
The IUPAC name of 2-N'-tert-butyl-2-N'-[2-[6-[5-[6-[2-(tert-butylamino)ethoxy]imidazo[1,2-a]pyridin-2-yl]-2,2,5-trimethylhexyl]-1-benzofuran-2-yl]ethyl]-2-N-[2-[[6-[5-[2-[(2-tert-butyl-1-benzofuran-5-yl)oxy]ethylamino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]ethyl]propane-2,2-diamine (CID 155215096) is 2-N'-tert-butyl-2-N'-[2-[6-[5-[6-[2-(tert-butylamino)ethoxy]imidazo[1,2-a]pyridin-2-yl]-2,2,5-trimethylhexyl]-1-benzofuran-2-yl]ethyl]-2-N-[2-[[6-[5-[2-[(2-tert-butyl-1-benzofuran-5-yl)oxy]ethylamino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]ethyl]propane-2,2-diamine.
What is the SMILES notation for 2-N'-tert-butyl-2-N'-[2-[6-[5-[6-[2-(tert-butylamino)ethoxy]imidazo[1,2-a]pyridin-2-yl]-2,2,5-trimethylhexyl]-1-benzofuran-2-yl]ethyl]-2-N-[2-[[6-[5-[2-[(2-tert-butyl-1-benzofuran-5-yl)oxy]ethylamino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]ethyl]propane-2,2-diamine?
The canonical SMILES for 2-N'-tert-butyl-2-N'-[2-[6-[5-[6-[2-(tert-butylamino)ethoxy]imidazo[1,2-a]pyridin-2-yl]-2,2,5-trimethylhexyl]-1-benzofuran-2-yl]ethyl]-2-N-[2-[[6-[5-[2-[(2-tert-butyl-1-benzofuran-5-yl)oxy]ethylamino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]ethyl]propane-2,2-diamine is CC(C)(CCC(C)(C)c1cn2cc(OCCNC(C)(C)C)ccc2n1)Cc1ccc2cc(CCN(C(C)(C)C)C(C)(C)NCCOc3cccc(C(C)(C)CCC(C)(C)NCCOc4ccc5oc(C(C)(C)C)cc5c4)n3)oc2c1.
What is the InChIKey of 2-N'-tert-butyl-2-N'-[2-[6-[5-[6-[2-(tert-butylamino)ethoxy]imidazo[1,2-a]pyridin-2-yl]-2,2,5-trimethylhexyl]-1-benzofuran-2-yl]ethyl]-2-N-[2-[[6-[5-[2-[(2-tert-butyl-1-benzofuran-5-yl)oxy]ethylamino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]ethyl]propane-2,2-diamine?
The InChIKey is AZWXDGXCDPYNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H101N7O5/c1-61(2,3)58-44-50-43-51(25-27-54(50)80-58)76-39-35-70-67(16,17)33-32-65(12,13)56-21-20-22-60(73-56)78-40-36-71-68(18,19)75(63(7,8)9)37-29-52-42-49-24-23-48(41-55(49)79-52)45-64(10,11)30-31-66(14,15)57-47-74-46-53(26-28-59(74)72-57)77-38-34-69-62(4,5)6/h20-28,41-44,46-47,69-71H,29-40,45H2,1-19H3.
What are the key properties of 2-N'-tert-butyl-2-N'-[2-[6-[5-[6-[2-(tert-butylamino)ethoxy]imidazo[1,2-a]pyridin-2-yl]-2,2,5-trimethylhexyl]-1-benzofuran-2-yl]ethyl]-2-N-[2-[[6-[5-[2-[(2-tert-butyl-1-benzofuran-5-yl)oxy]ethylamino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]ethyl]propane-2,2-diamine?
2-N'-tert-butyl-2-N'-[2-[6-[5-[6-[2-(tert-butylamino)ethoxy]imidazo[1,2-a]pyridin-2-yl]-2,2,5-trimethylhexyl]-1-benzofuran-2-yl]ethyl]-2-N-[2-[[6-[5-[2-[(2-tert-butyl-1-benzofuran-5-yl)oxy]ethylamino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]ethyl]propane-2,2-diamine has a molecular weight of 1096.60 g/mol, XLogP of 15.17, 28 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N'-tert-butyl-2-N'-[2-[6-[5-[6-[2-(tert-butylamino)ethoxy]imidazo[1,2-a]pyridin-2-yl]-2,2,5-trimethylhexyl]-1-benzofuran-2-yl]ethyl]-2-N-[2-[[6-[5-[2-[(2-tert-butyl-1-benzofuran-5-yl)oxy]ethylamino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]ethyl]propane-2,2-diamine is sourced from PubChem (CID 155215096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).