2-amino-5-[3,4-bis(oxiran-2-yl)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one

C25H21FN4O3 — CID 89138384

IUPAC2-amino-5-[3,4-bis(oxiran-2-yl)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)C(c2cccc(-c3cccnc3F)c2)(c2ccc(C3CO3)c(C3CO3)c2)N=C1N
InChIInChI=1S/C25H21FN4O3/c1-30-23(31)25(29-24(30)27,15-5-2-4-14(10-15)17-6-3-9-28-22(17)26)16-7-8-18(20-12-32-20)19(11-16)21-13-33-21/h2-11,20-21H,12-13H2,1H3,(H2,27,29)
InChIKeySKNCOOHLEBORGF-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.06
Rot. Bonds5

About 2-amino-5-[3,4-bis(oxiran-2-yl)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one

2-amino-5-[3,4-bis(oxiran-2-yl)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one (PubChem CID 89138384) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is 2-amino-5-[3,4-bis(oxiran-2-yl)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[3,4-bis(oxiran-2-yl)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
PubChem CID89138384
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name2-amino-5-[3,4-bis(oxiran-2-yl)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)C(c2cccc(-c3cccnc3F)c2)(c2ccc(C3CO3)c(C3CO3)c2)N=C1N
InChIInChI=1S/C25H21FN4O3/c1-30-23(31)25(29-24(30)27,15-5-2-4-14(10-15)17-6-3-9-28-22(17)26)16-7-8-18(20-12-32-20)19(11-16)21-13-33-21/h2-11,20-21H,12-13H2,1H3,(H2,27,29)
InChIKeySKNCOOHLEBORGF-UHFFFAOYSA-N
XLogP3.06
TPSA96.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] morpholine-4-sulfonate
CID 69082181
CID 161228017
CID 161228017
2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(2-propanoyl-2,3-dihydrothiophen-4-yl)imidazol-4-one
CID 67569613
CID 158198737
CID 158198737
2-amino-3-methyl-5-phenyl-5-(3-quinolin-5-ylphenyl)imidazol-4-one
CID 25063649
(5R)-2-amino-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one
CID 59834568
acetic acid;[3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate
CID 87682085
2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
CID 11654224
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(2,5-difluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
CID 52944484
(5S)-2-amino-5-[3-(2,5-difluorophenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one
CID 46830239
2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-pyrimidin-2-ylimidazol-4-one
CID 59388662
2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
CID 11668120

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3,4-bis(oxiran-2-yl)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one?
The IUPAC name of 2-amino-5-[3,4-bis(oxiran-2-yl)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one (CID 89138384) is 2-amino-5-[3,4-bis(oxiran-2-yl)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for 2-amino-5-[3,4-bis(oxiran-2-yl)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for 2-amino-5-[3,4-bis(oxiran-2-yl)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one is CN1C(=O)C(c2cccc(-c3cccnc3F)c2)(c2ccc(C3CO3)c(C3CO3)c2)N=C1N.
What is the InChIKey of 2-amino-5-[3,4-bis(oxiran-2-yl)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one?
The InChIKey is SKNCOOHLEBORGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3/c1-30-23(31)25(29-24(30)27,15-5-2-4-14(10-15)17-6-3-9-28-22(17)26)16-7-8-18(20-12-32-20)19(11-16)21-13-33-21/h2-11,20-21H,12-13H2,1H3,(H2,27,29).
What are the key properties of 2-amino-5-[3,4-bis(oxiran-2-yl)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one?
2-amino-5-[3,4-bis(oxiran-2-yl)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one has a molecular weight of 444.47 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3,4-bis(oxiran-2-yl)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 89138384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).