2-amino-5-[3-[[2-amino-4-[3-(fluoromethyl)-4-pyridinyl]-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-1-yl]methyl]-5-pyrimidin-5-ylphenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one

C39H31FN12O2 — CID 137394339

IUPAC2-amino-5-[3-[[2-amino-4-[3-(fluoromethyl)-4-pyridinyl]-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-1-yl]methyl]-5-pyrimidin-5-ylphenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one
SMILESCN1C(=O)C(c2ccncc2)(c2cc(CN3C(=O)C(c4cccc(-c5cncnc5)c4)(c4ccncc4CF)N=C3N)cc(-c3cncnc3)c2)N=C1N
InChIInChI=1S/C39H31FN12O2/c1-51-34(53)38(49-36(51)41,30-5-8-43-9-6-30)32-12-24(11-26(14-32)29-19-47-23-48-20-29)21-52-35(54)39(50-37(52)42,33-7-10-44-16-27(33)15-40)31-4-2-3-25(13-31)28-17-45-22-46-18-28/h2-14,16-20,22-23H,15,21H2,1H3,(H2,41,49)(H2,42,50)
InChIKeyJJCZKJGSQNAWQE-UHFFFAOYSA-N
MW718.76 g/mol
LogP3.49
Rot. Bonds9

About 2-amino-5-[3-[[2-amino-4-[3-(fluoromethyl)-4-pyridinyl]-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-1-yl]methyl]-5-pyrimidin-5-ylphenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one

2-amino-5-[3-[[2-amino-4-[3-(fluoromethyl)-4-pyridinyl]-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-1-yl]methyl]-5-pyrimidin-5-ylphenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one (PubChem CID 137394339) has the molecular formula C39H31FN12O2 and a molecular weight of 718.76 g/mol. Its IUPAC name is 2-amino-5-[3-[[2-amino-4-[3-(fluoromethyl)-4-pyridinyl]-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-1-yl]methyl]-5-pyrimidin-5-ylphenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[3-[[2-amino-4-[3-(fluoromethyl)-4-pyridinyl]-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-1-yl]methyl]-5-pyrimidin-5-ylphenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one
PubChem CID137394339
Molecular FormulaC39H31FN12O2
Molecular Weight718.76 g/mol
Exact Mass718.27
IUPAC Name2-amino-5-[3-[[2-amino-4-[3-(fluoromethyl)-4-pyridinyl]-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-1-yl]methyl]-5-pyrimidin-5-ylphenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one
SMILESCN1C(=O)C(c2ccncc2)(c2cc(CN3C(=O)C(c4cccc(-c5cncnc5)c4)(c4ccncc4CF)N=C3N)cc(-c3cncnc3)c2)N=C1N
InChIInChI=1S/C39H31FN12O2/c1-51-34(53)38(49-36(51)41,30-5-8-43-9-6-30)32-12-24(11-26(14-32)29-19-47-23-48-20-29)21-52-35(54)39(50-37(52)42,33-7-10-44-16-27(33)15-40)31-4-2-3-25(13-31)28-17-45-22-46-18-28/h2-14,16-20,22-23H,15,21H2,1H3,(H2,41,49)(H2,42,50)
InChIKeyJJCZKJGSQNAWQE-UHFFFAOYSA-N
XLogP3.49
TPSA194.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.76
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-amino-5-[3-[[2-amino-4-[3-(fluoromethyl)-4-pyridinyl]-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-1-yl]methyl]-5-pyrimidin-5-ylphenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-[[2-amino-4-[3-(fluoromethyl)-4-pyridinyl]-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-1-yl]methyl]-5-pyrimidin-5-ylphenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one?
The IUPAC name of 2-amino-5-[3-[[2-amino-4-[3-(fluoromethyl)-4-pyridinyl]-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-1-yl]methyl]-5-pyrimidin-5-ylphenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one (CID 137394339) is 2-amino-5-[3-[[2-amino-4-[3-(fluoromethyl)-4-pyridinyl]-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-1-yl]methyl]-5-pyrimidin-5-ylphenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one.
What is the SMILES notation for 2-amino-5-[3-[[2-amino-4-[3-(fluoromethyl)-4-pyridinyl]-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-1-yl]methyl]-5-pyrimidin-5-ylphenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one?
The canonical SMILES for 2-amino-5-[3-[[2-amino-4-[3-(fluoromethyl)-4-pyridinyl]-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-1-yl]methyl]-5-pyrimidin-5-ylphenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one is CN1C(=O)C(c2ccncc2)(c2cc(CN3C(=O)C(c4cccc(-c5cncnc5)c4)(c4ccncc4CF)N=C3N)cc(-c3cncnc3)c2)N=C1N.
What is the InChIKey of 2-amino-5-[3-[[2-amino-4-[3-(fluoromethyl)-4-pyridinyl]-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-1-yl]methyl]-5-pyrimidin-5-ylphenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one?
The InChIKey is JJCZKJGSQNAWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31FN12O2/c1-51-34(53)38(49-36(51)41,30-5-8-43-9-6-30)32-12-24(11-26(14-32)29-19-47-23-48-20-29)21-52-35(54)39(50-37(52)42,33-7-10-44-16-27(33)15-40)31-4-2-3-25(13-31)28-17-45-22-46-18-28/h2-14,16-20,22-23H,15,21H2,1H3,(H2,41,49)(H2,42,50).
What are the key properties of 2-amino-5-[3-[[2-amino-4-[3-(fluoromethyl)-4-pyridinyl]-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-1-yl]methyl]-5-pyrimidin-5-ylphenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one?
2-amino-5-[3-[[2-amino-4-[3-(fluoromethyl)-4-pyridinyl]-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-1-yl]methyl]-5-pyrimidin-5-ylphenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one has a molecular weight of 718.76 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-[[2-amino-4-[3-(fluoromethyl)-4-pyridinyl]-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-1-yl]methyl]-5-pyrimidin-5-ylphenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one is sourced from PubChem (CID 137394339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).