2-amino-5-[3-[1-[2-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]propyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-3-methyl-5-propan-2-ylimidazol-4-one

C39H40FN8O2+ — CID 153339157

IUPAC2-amino-5-[3-[1-[2-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]propyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-3-methyl-5-propan-2-ylimidazol-4-one
SMILESCC#Cc1cncc(-c2cccc(C3(C(C)C[n+]4cc(F)cc(-c5cccc(C6(C(C)C)N=C(N)N(C)C6=O)c5)c4)N=C(N)N(C)C3=O)c2)c1
InChIInChI=1S/C39H40FN8O2/c1-7-10-26-15-29(20-43-19-26)27-11-8-14-32(16-27)39(35(50)47(6)37(42)45-39)25(4)21-48-22-30(18-33(40)23-48)28-12-9-13-31(17-28)38(24(2)3)34(49)46(5)36(41)44-38/h8-9,11-20,22-25H,21H2,1-6H3,(H2,41,44)(H2,42,45)/q+1
InChIKeyLMYVBOYEMSQXCY-UHFFFAOYSA-N
MW671.80 g/mol
LogP4.17
Rot. Bonds8

About 2-amino-5-[3-[1-[2-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]propyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-3-methyl-5-propan-2-ylimidazol-4-one

2-amino-5-[3-[1-[2-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]propyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-3-methyl-5-propan-2-ylimidazol-4-one (PubChem CID 153339157) has the molecular formula C39H40FN8O2+ and a molecular weight of 671.80 g/mol. Its IUPAC name is 2-amino-5-[3-[1-[2-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]propyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-3-methyl-5-propan-2-ylimidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[3-[1-[2-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]propyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-3-methyl-5-propan-2-ylimidazol-4-one
PubChem CID153339157
Molecular FormulaC39H40FN8O2+
Molecular Weight671.80 g/mol
Exact Mass671.33
IUPAC Name2-amino-5-[3-[1-[2-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]propyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-3-methyl-5-propan-2-ylimidazol-4-one
SMILESCC#Cc1cncc(-c2cccc(C3(C(C)C[n+]4cc(F)cc(-c5cccc(C6(C(C)C)N=C(N)N(C)C6=O)c5)c4)N=C(N)N(C)C3=O)c2)c1
InChIInChI=1S/C39H40FN8O2/c1-7-10-26-15-29(20-43-19-26)27-11-8-14-32(16-27)39(35(50)47(6)37(42)45-39)25(4)21-48-22-30(18-33(40)23-48)28-12-9-13-31(17-28)38(24(2)3)34(49)46(5)36(41)44-38/h8-9,11-20,22-25H,21H2,1-6H3,(H2,41,44)(H2,42,45)/q+1
InChIKeyLMYVBOYEMSQXCY-UHFFFAOYSA-N
XLogP4.17
TPSA134.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.80
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-amino-5-[3-[1-[2-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]propyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-3-methyl-5-propan-2-ylimidazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-[1-[2-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]propyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-3-methyl-5-propan-2-ylimidazol-4-one?
The IUPAC name of 2-amino-5-[3-[1-[2-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]propyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-3-methyl-5-propan-2-ylimidazol-4-one (CID 153339157) is 2-amino-5-[3-[1-[2-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]propyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-3-methyl-5-propan-2-ylimidazol-4-one.
What is the SMILES notation for 2-amino-5-[3-[1-[2-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]propyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-3-methyl-5-propan-2-ylimidazol-4-one?
The canonical SMILES for 2-amino-5-[3-[1-[2-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]propyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-3-methyl-5-propan-2-ylimidazol-4-one is CC#Cc1cncc(-c2cccc(C3(C(C)C[n+]4cc(F)cc(-c5cccc(C6(C(C)C)N=C(N)N(C)C6=O)c5)c4)N=C(N)N(C)C3=O)c2)c1.
What is the InChIKey of 2-amino-5-[3-[1-[2-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]propyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-3-methyl-5-propan-2-ylimidazol-4-one?
The InChIKey is LMYVBOYEMSQXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40FN8O2/c1-7-10-26-15-29(20-43-19-26)27-11-8-14-32(16-27)39(35(50)47(6)37(42)45-39)25(4)21-48-22-30(18-33(40)23-48)28-12-9-13-31(17-28)38(24(2)3)34(49)46(5)36(41)44-38/h8-9,11-20,22-25H,21H2,1-6H3,(H2,41,44)(H2,42,45)/q+1.
What are the key properties of 2-amino-5-[3-[1-[2-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]propyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-3-methyl-5-propan-2-ylimidazol-4-one?
2-amino-5-[3-[1-[2-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]propyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-3-methyl-5-propan-2-ylimidazol-4-one has a molecular weight of 671.80 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-[1-[2-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]propyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-3-methyl-5-propan-2-ylimidazol-4-one is sourced from PubChem (CID 153339157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).