[3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride

C26H27Cl2FN4O4S — CID 86621737

IUPAC[3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride
SMILESCCc1cc(C2(c3ccc(F)c(-c4cc(Cl)cc(OS(C)(=O)=O)c4)c3)N=C(N)N(C)C2=O)cc(CC)n1.Cl
InChIInChI=1S/C26H26ClFN4O4S.ClH/c1-5-19-11-17(12-20(6-2)30-19)26(24(33)32(3)25(29)31-26)16-7-8-23(28)22(13-16)15-9-18(27)14-21(10-15)36-37(4,34)35;/h7-14H,5-6H2,1-4H3,(H2,29,31);1H
InChIKeyPEVXLTFPKGPYAC-UHFFFAOYSA-N
MW581.50 g/mol
LogP4.46
Rot. Bonds7

About [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride

[3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride (PubChem CID 86621737) has the molecular formula C26H27Cl2FN4O4S and a molecular weight of 581.50 g/mol. Its IUPAC name is [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride.

Molecular Properties

Compound Name[3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride
PubChem CID86621737
Molecular FormulaC26H27Cl2FN4O4S
Molecular Weight581.50 g/mol
Exact Mass580.11
IUPAC Name[3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride
SMILESCCc1cc(C2(c3ccc(F)c(-c4cc(Cl)cc(OS(C)(=O)=O)c4)c3)N=C(N)N(C)C2=O)cc(CC)n1.Cl
InChIInChI=1S/C26H26ClFN4O4S.ClH/c1-5-19-11-17(12-20(6-2)30-19)26(24(33)32(3)25(29)31-26)16-7-8-23(28)22(13-16)15-9-18(27)14-21(10-15)36-37(4,34)35;/h7-14H,5-6H2,1-4H3,(H2,29,31);1H
InChIKeyPEVXLTFPKGPYAC-UHFFFAOYSA-N
XLogP4.46
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride?
The IUPAC name of [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride (CID 86621737) is [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride.
What is the SMILES notation for [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride?
The canonical SMILES for [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride is CCc1cc(C2(c3ccc(F)c(-c4cc(Cl)cc(OS(C)(=O)=O)c4)c3)N=C(N)N(C)C2=O)cc(CC)n1.Cl.
What is the InChIKey of [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride?
The InChIKey is PEVXLTFPKGPYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O4S.ClH/c1-5-19-11-17(12-20(6-2)30-19)26(24(33)32(3)25(29)31-26)16-7-8-23(28)22(13-16)15-9-18(27)14-21(10-15)36-37(4,34)35;/h7-14H,5-6H2,1-4H3,(H2,29,31);1H.
What are the key properties of [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride?
[3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride has a molecular weight of 581.50 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride is sourced from PubChem (CID 86621737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).