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

C24H24Cl2N4O4S — CID 87748031

IUPAC[3-[3-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride
SMILESCc1cc(C2(c3cccc(-c4cc(Cl)cc(OS(C)(=O)=O)c4)c3)N=C(N)N(C)C2=O)cc(C)n1.Cl
InChIInChI=1S/C24H23ClN4O4S.ClH/c1-14-8-19(9-15(2)27-14)24(22(30)29(3)23(26)28-24)18-7-5-6-16(10-18)17-11-20(25)13-21(12-17)33-34(4,31)32;/h5-13H,1-4H3,(H2,26,28);1H
InChIKeyZNPOSZWNIGKGPQ-UHFFFAOYSA-N
MW535.45 g/mol
LogP3.81
Rot. Bonds5

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

[3-[3-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride (PubChem CID 87748031) has the molecular formula C24H24Cl2N4O4S and a molecular weight of 535.45 g/mol. Its IUPAC name is [3-[3-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride.

Molecular Properties

Compound Name[3-[3-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride
PubChem CID87748031
Molecular FormulaC24H24Cl2N4O4S
Molecular Weight535.45 g/mol
Exact Mass534.09
IUPAC Name[3-[3-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride
SMILESCc1cc(C2(c3cccc(-c4cc(Cl)cc(OS(C)(=O)=O)c4)c3)N=C(N)N(C)C2=O)cc(C)n1.Cl
InChIInChI=1S/C24H23ClN4O4S.ClH/c1-14-8-19(9-15(2)27-14)24(22(30)29(3)23(26)28-24)18-7-5-6-16(10-18)17-11-20(25)13-21(12-17)33-34(4,31)32;/h5-13H,1-4H3,(H2,26,28);1H
InChIKeyZNPOSZWNIGKGPQ-UHFFFAOYSA-N
XLogP3.81
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.45
LogP ≤ 53.81
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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Related Compounds

[4-[2-Amino-4-[3-(4-chloropyridin-2-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate
CID 24986230
[4-[2-Amino-4-[3-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
CID 24986583
[3-[5-[2-Amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate
CID 59763946
[3-[5-[2-Amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate
CID 59763974
[3-[2-Amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
CID 87681089
[4-[2-Amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate
CID 87682300
[3-[5-[2-Amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate
CID 87747649
[2-[2-Amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-5-chloro-3-(2-fluorophenyl)phenyl] methanesulfonate
CID 90813239
[3-[5-[(4S)-2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate
CID 143700889
4-{2-amino-4-[3-(4-chloropyridin-3-yl)-4-fluorophenyl]-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-4-yl}phenyl methanesulfonate hydrochloride
CID 24986582
[3-[2-Amino-4-[3-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride
CID 24986584
[3-[2-Amino-4-[3-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
CID 24986585

Frequently Asked Questions

What is the IUPAC name of [3-[3-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride?
The IUPAC name of [3-[3-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride (CID 87748031) is [3-[3-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride.
What is the SMILES notation for [3-[3-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride?
The canonical SMILES for [3-[3-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride is Cc1cc(C2(c3cccc(-c4cc(Cl)cc(OS(C)(=O)=O)c4)c3)N=C(N)N(C)C2=O)cc(C)n1.Cl.
What is the InChIKey of [3-[3-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride?
The InChIKey is ZNPOSZWNIGKGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4S.ClH/c1-14-8-19(9-15(2)27-14)24(22(30)29(3)23(26)28-24)18-7-5-6-16(10-18)17-11-20(25)13-21(12-17)33-34(4,31)32;/h5-13H,1-4H3,(H2,26,28);1H.
What are the key properties of [3-[3-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride?
[3-[3-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride has a molecular weight of 535.45 g/mol, XLogP of 3.81, 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-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride is sourced from PubChem (CID 87748031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).