[3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate

C22H18Cl2N4O4S — CID 59763949

IUPAC[3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate
SMILESCN1C(=O)C(c2cccc(-c3cc(Cl)cc(OS(C)(=O)=O)c3)c2)(c2ccnc(Cl)c2)N=C1N
InChIInChI=1S/C22H18Cl2N4O4S/c1-28-20(29)22(27-21(28)25,16-6-7-26-19(24)11-16)15-5-3-4-13(8-15)14-9-17(23)12-18(10-14)32-33(2,30)31/h3-12H,1-2H3,(H2,25,27)
InChIKeyOBLIDNGLZWPEFU-UHFFFAOYSA-N
MW505.38 g/mol
LogP3.42
Rot. Bonds5

About [3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate

[3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate (PubChem CID 59763949) has the molecular formula C22H18Cl2N4O4S and a molecular weight of 505.38 g/mol. Its IUPAC name is [3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate
PubChem CID59763949
Molecular FormulaC22H18Cl2N4O4S
Molecular Weight505.38 g/mol
Exact Mass504.04
IUPAC Name[3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate
SMILESCN1C(=O)C(c2cccc(-c3cc(Cl)cc(OS(C)(=O)=O)c3)c2)(c2ccnc(Cl)c2)N=C1N
InChIInChI=1S/C22H18Cl2N4O4S/c1-28-20(29)22(27-21(28)25,16-6-7-26-19(24)11-16)15-5-3-4-13(8-15)14-9-17(23)12-18(10-14)32-33(2,30)31/h3-12H,1-2H3,(H2,25,27)
InChIKeyOBLIDNGLZWPEFU-UHFFFAOYSA-N
XLogP3.42
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate?
The IUPAC name of [3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate (CID 59763949) is [3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate.
What is the SMILES notation for [3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate?
The canonical SMILES for [3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate is CN1C(=O)C(c2cccc(-c3cc(Cl)cc(OS(C)(=O)=O)c3)c2)(c2ccnc(Cl)c2)N=C1N.
What is the InChIKey of [3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate?
The InChIKey is OBLIDNGLZWPEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O4S/c1-28-20(29)22(27-21(28)25,16-6-7-26-19(24)11-16)15-5-3-4-13(8-15)14-9-17(23)12-18(10-14)32-33(2,30)31/h3-12H,1-2H3,(H2,25,27).
What are the key properties of [3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate?
[3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate has a molecular weight of 505.38 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate is sourced from PubChem (CID 59763949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).