2-amino-3-[[3-[2-amino-4-[6-(difluoromethyl)-2-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]-5-pyrimidin-5-ylphenyl]methyl]-5-[3-(difluoromethyl)phenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one

C41H31F4N11O2 — CID 137394398

IUPAC2-amino-3-[[3-[2-amino-4-[6-(difluoromethyl)-2-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]-5-pyrimidin-5-ylphenyl]methyl]-5-[3-(difluoromethyl)phenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
SMILESCN1C(=O)C(c2cc(CN3C(=O)C(c4cccc(-c5cncnc5)c4)(c4cccc(C(F)F)c4)N=C3N)cc(-c3cncnc3)c2)(c2cccc(C(F)F)n2)N=C1N
InChIInChI=1S/C41H31F4N11O2/c1-55-36(57)41(53-38(55)46,33-10-4-9-32(52-33)35(44)45)31-12-23(11-26(15-31)28-18-50-22-51-19-28)20-56-37(58)40(54-39(56)47,30-8-3-6-25(14-30)34(42)43)29-7-2-5-24(13-29)27-16-48-21-49-17-27/h2-19,21-22,34-35H,20H2,1H3,(H2,46,53)(H2,47,54)
InChIKeyVGFTVIQFHQNZEA-UHFFFAOYSA-N
MW785.77 g/mol
LogP5.50
Rot. Bonds10

About 2-amino-3-[[3-[2-amino-4-[6-(difluoromethyl)-2-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]-5-pyrimidin-5-ylphenyl]methyl]-5-[3-(difluoromethyl)phenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one

2-amino-3-[[3-[2-amino-4-[6-(difluoromethyl)-2-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]-5-pyrimidin-5-ylphenyl]methyl]-5-[3-(difluoromethyl)phenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one (PubChem CID 137394398) has the molecular formula C41H31F4N11O2 and a molecular weight of 785.77 g/mol. Its IUPAC name is 2-amino-3-[[3-[2-amino-4-[6-(difluoromethyl)-2-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]-5-pyrimidin-5-ylphenyl]methyl]-5-[3-(difluoromethyl)phenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one.

Molecular Properties

Compound Name2-amino-3-[[3-[2-amino-4-[6-(difluoromethyl)-2-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]-5-pyrimidin-5-ylphenyl]methyl]-5-[3-(difluoromethyl)phenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
PubChem CID137394398
Molecular FormulaC41H31F4N11O2
Molecular Weight785.77 g/mol
Exact Mass785.26
IUPAC Name2-amino-3-[[3-[2-amino-4-[6-(difluoromethyl)-2-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]-5-pyrimidin-5-ylphenyl]methyl]-5-[3-(difluoromethyl)phenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
SMILESCN1C(=O)C(c2cc(CN3C(=O)C(c4cccc(-c5cncnc5)c4)(c4cccc(C(F)F)c4)N=C3N)cc(-c3cncnc3)c2)(c2cccc(C(F)F)n2)N=C1N
InChIInChI=1S/C41H31F4N11O2/c1-55-36(57)41(53-38(55)46,33-10-4-9-32(52-33)35(44)45)31-12-23(11-26(15-31)28-18-50-22-51-19-28)20-56-37(58)40(54-39(56)47,30-8-3-6-25(14-30)34(42)43)29-7-2-5-24(13-29)27-16-48-21-49-17-27/h2-19,21-22,34-35H,20H2,1H3,(H2,46,53)(H2,47,54)
InChIKeyVGFTVIQFHQNZEA-UHFFFAOYSA-N
XLogP5.50
TPSA181.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.77
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-amino-3-[[3-[2-amino-4-[6-(difluoromethyl)-2-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]-5-pyrimidin-5-ylphenyl]methyl]-5-[3-(difluoromethyl)phenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[3-[2-amino-4-[6-(difluoromethyl)-2-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]-5-pyrimidin-5-ylphenyl]methyl]-5-[3-(difluoromethyl)phenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one?
The IUPAC name of 2-amino-3-[[3-[2-amino-4-[6-(difluoromethyl)-2-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]-5-pyrimidin-5-ylphenyl]methyl]-5-[3-(difluoromethyl)phenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one (CID 137394398) is 2-amino-3-[[3-[2-amino-4-[6-(difluoromethyl)-2-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]-5-pyrimidin-5-ylphenyl]methyl]-5-[3-(difluoromethyl)phenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one.
What is the SMILES notation for 2-amino-3-[[3-[2-amino-4-[6-(difluoromethyl)-2-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]-5-pyrimidin-5-ylphenyl]methyl]-5-[3-(difluoromethyl)phenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one?
The canonical SMILES for 2-amino-3-[[3-[2-amino-4-[6-(difluoromethyl)-2-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]-5-pyrimidin-5-ylphenyl]methyl]-5-[3-(difluoromethyl)phenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one is CN1C(=O)C(c2cc(CN3C(=O)C(c4cccc(-c5cncnc5)c4)(c4cccc(C(F)F)c4)N=C3N)cc(-c3cncnc3)c2)(c2cccc(C(F)F)n2)N=C1N.
What is the InChIKey of 2-amino-3-[[3-[2-amino-4-[6-(difluoromethyl)-2-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]-5-pyrimidin-5-ylphenyl]methyl]-5-[3-(difluoromethyl)phenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one?
The InChIKey is VGFTVIQFHQNZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31F4N11O2/c1-55-36(57)41(53-38(55)46,33-10-4-9-32(52-33)35(44)45)31-12-23(11-26(15-31)28-18-50-22-51-19-28)20-56-37(58)40(54-39(56)47,30-8-3-6-25(14-30)34(42)43)29-7-2-5-24(13-29)27-16-48-21-49-17-27/h2-19,21-22,34-35H,20H2,1H3,(H2,46,53)(H2,47,54).
What are the key properties of 2-amino-3-[[3-[2-amino-4-[6-(difluoromethyl)-2-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]-5-pyrimidin-5-ylphenyl]methyl]-5-[3-(difluoromethyl)phenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one?
2-amino-3-[[3-[2-amino-4-[6-(difluoromethyl)-2-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]-5-pyrimidin-5-ylphenyl]methyl]-5-[3-(difluoromethyl)phenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one has a molecular weight of 785.77 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[3-[2-amino-4-[6-(difluoromethyl)-2-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]-5-pyrimidin-5-ylphenyl]methyl]-5-[3-(difluoromethyl)phenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one is sourced from PubChem (CID 137394398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).