2-amino-5-[2-[2-[2-amino-4-[4-[2-[2-amino-4-(6-ethyl-3-pyridinyl)-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-2-pyridinyl]-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-4-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one

C73H59F2N15O3 — CID 146623003

IUPAC2-amino-5-[2-[2-[2-amino-4-[4-[2-[2-amino-4-(6-ethyl-3-pyridinyl)-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-2-pyridinyl]-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-4-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one
SMILESCC#Cc1cncc(-c2cccc(C3(c4ccnc(C(F)CN5C(=O)C(c6cccc(-c7cncc(C#CC)c7)c6)(c6cc(C(F)CN7C(=O)C(c8ccc(CC)nc8)(c8cccc(-c9cncc(C#CC)c9)c8)N=C7N)ccn6)N=C5N)c4)N=C(N)N(C)C3=O)c2)c1
InChIInChI=1S/C73H59F2N15O3/c1-6-13-45-28-52(39-79-36-45)48-16-10-19-55(31-48)71(65(91)88(5)68(76)85-71)58-25-27-82-63(35-58)62(75)44-90-67(93)73(87-70(90)78,57-21-12-18-50(33-57)54-30-47(15-8-3)38-81-41-54)64-34-51(24-26-83-64)61(74)43-89-66(92)72(86-69(89)77,59-22-23-60(9-4)84-42-59)56-20-11-17-49(32-56)53-29-46(14-7-2)37-80-40-53/h10-12,16-42,61-62H,9,43-44H2,1-5H3,(H2,76,85)(H2,77,86)(H2,78,87)
InChIKeyHMJMKROGCLYURF-UHFFFAOYSA-N
MW1232.37 g/mol
LogP8.99
Rot. Bonds16

About 2-amino-5-[2-[2-[2-amino-4-[4-[2-[2-amino-4-(6-ethyl-3-pyridinyl)-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-2-pyridinyl]-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-4-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one

2-amino-5-[2-[2-[2-amino-4-[4-[2-[2-amino-4-(6-ethyl-3-pyridinyl)-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-2-pyridinyl]-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-4-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one (PubChem CID 146623003) has the molecular formula C73H59F2N15O3 and a molecular weight of 1232.37 g/mol. Its IUPAC name is 2-amino-5-[2-[2-[2-amino-4-[4-[2-[2-amino-4-(6-ethyl-3-pyridinyl)-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-2-pyridinyl]-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-4-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[2-[2-[2-amino-4-[4-[2-[2-amino-4-(6-ethyl-3-pyridinyl)-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-2-pyridinyl]-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-4-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one
PubChem CID146623003
Molecular FormulaC73H59F2N15O3
Molecular Weight1232.37 g/mol
Exact Mass1231.49
IUPAC Name2-amino-5-[2-[2-[2-amino-4-[4-[2-[2-amino-4-(6-ethyl-3-pyridinyl)-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-2-pyridinyl]-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-4-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one
SMILESCC#Cc1cncc(-c2cccc(C3(c4ccnc(C(F)CN5C(=O)C(c6cccc(-c7cncc(C#CC)c7)c6)(c6cc(C(F)CN7C(=O)C(c8ccc(CC)nc8)(c8cccc(-c9cncc(C#CC)c9)c8)N=C7N)ccn6)N=C5N)c4)N=C(N)N(C)C3=O)c2)c1
InChIInChI=1S/C73H59F2N15O3/c1-6-13-45-28-52(39-79-36-45)48-16-10-19-55(31-48)71(65(91)88(5)68(76)85-71)58-25-27-82-63(35-58)62(75)44-90-67(93)73(87-70(90)78,57-21-12-18-50(33-57)54-30-47(15-8-3)38-81-41-54)64-34-51(24-26-83-64)61(74)43-89-66(92)72(86-69(89)77,59-22-23-60(9-4)84-42-59)56-20-11-17-49(32-56)53-29-46(14-7-2)37-80-40-53/h10-12,16-42,61-62H,9,43-44H2,1-5H3,(H2,76,85)(H2,77,86)(H2,78,87)
InChIKeyHMJMKROGCLYURF-UHFFFAOYSA-N
XLogP8.99
TPSA253.41 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001232.37
LogP ≤ 58.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-amino-5-[2-[2-[2-amino-4-[4-[2-[2-amino-4-(6-ethyl-3-pyridinyl)-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-2-pyridinyl]-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-4-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-[2-[2-amino-4-[4-[2-[2-amino-4-(6-ethyl-3-pyridinyl)-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-2-pyridinyl]-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-4-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one?
The IUPAC name of 2-amino-5-[2-[2-[2-amino-4-[4-[2-[2-amino-4-(6-ethyl-3-pyridinyl)-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-2-pyridinyl]-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-4-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one (CID 146623003) is 2-amino-5-[2-[2-[2-amino-4-[4-[2-[2-amino-4-(6-ethyl-3-pyridinyl)-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-2-pyridinyl]-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-4-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one.
What is the SMILES notation for 2-amino-5-[2-[2-[2-amino-4-[4-[2-[2-amino-4-(6-ethyl-3-pyridinyl)-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-2-pyridinyl]-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-4-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one?
The canonical SMILES for 2-amino-5-[2-[2-[2-amino-4-[4-[2-[2-amino-4-(6-ethyl-3-pyridinyl)-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-2-pyridinyl]-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-4-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one is CC#Cc1cncc(-c2cccc(C3(c4ccnc(C(F)CN5C(=O)C(c6cccc(-c7cncc(C#CC)c7)c6)(c6cc(C(F)CN7C(=O)C(c8ccc(CC)nc8)(c8cccc(-c9cncc(C#CC)c9)c8)N=C7N)ccn6)N=C5N)c4)N=C(N)N(C)C3=O)c2)c1.
What is the InChIKey of 2-amino-5-[2-[2-[2-amino-4-[4-[2-[2-amino-4-(6-ethyl-3-pyridinyl)-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-2-pyridinyl]-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-4-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one?
The InChIKey is HMJMKROGCLYURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H59F2N15O3/c1-6-13-45-28-52(39-79-36-45)48-16-10-19-55(31-48)71(65(91)88(5)68(76)85-71)58-25-27-82-63(35-58)62(75)44-90-67(93)73(87-70(90)78,57-21-12-18-50(33-57)54-30-47(15-8-3)38-81-41-54)64-34-51(24-26-83-64)61(74)43-89-66(92)72(86-69(89)77,59-22-23-60(9-4)84-42-59)56-20-11-17-49(32-56)53-29-46(14-7-2)37-80-40-53/h10-12,16-42,61-62H,9,43-44H2,1-5H3,(H2,76,85)(H2,77,86)(H2,78,87).
What are the key properties of 2-amino-5-[2-[2-[2-amino-4-[4-[2-[2-amino-4-(6-ethyl-3-pyridinyl)-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-2-pyridinyl]-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-4-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one?
2-amino-5-[2-[2-[2-amino-4-[4-[2-[2-amino-4-(6-ethyl-3-pyridinyl)-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-2-pyridinyl]-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-4-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one has a molecular weight of 1232.37 g/mol, XLogP of 8.99, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-[2-[2-amino-4-[4-[2-[2-amino-4-(6-ethyl-3-pyridinyl)-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-2-pyridinyl]-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-1-yl]-1-fluoroethyl]-4-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one is sourced from PubChem (CID 146623003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).