8-(3,5-dimethylpyrazol-1-yl)-7-(2-ethoxyethyl)-1-[(4-fluorophenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione

C22H26FN6O3+ — CID 73338153

IUPAC8-(3,5-dimethylpyrazol-1-yl)-7-(2-ethoxyethyl)-1-[(4-fluorophenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione
SMILESCCOCC[N+]1=C(n2nc(C)cc2C)N=C2C1C(=O)N(Cc1ccc(F)cc1)C(=O)N2C
InChIInChI=1S/C22H26FN6O3/c1-5-32-11-10-27-18-19(24-21(27)29-15(3)12-14(2)25-29)26(4)22(31)28(20(18)30)13-16-6-8-17(23)9-7-16/h6-9,12,18H,5,10-11,13H2,1-4H3/q+1
InChIKeyGPOXVNDFVMFFSI-UHFFFAOYSA-N
MW441.49 g/mol
LogP1.77
Rot. Bonds6

About 8-(3,5-dimethylpyrazol-1-yl)-7-(2-ethoxyethyl)-1-[(4-fluorophenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione

8-(3,5-dimethylpyrazol-1-yl)-7-(2-ethoxyethyl)-1-[(4-fluorophenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione (PubChem CID 73338153) has the molecular formula C22H26FN6O3+ and a molecular weight of 441.49 g/mol. Its IUPAC name is 8-(3,5-dimethylpyrazol-1-yl)-7-(2-ethoxyethyl)-1-[(4-fluorophenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-(3,5-dimethylpyrazol-1-yl)-7-(2-ethoxyethyl)-1-[(4-fluorophenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione
PubChem CID73338153
Molecular FormulaC22H26FN6O3+
Molecular Weight441.49 g/mol
Exact Mass441.20
IUPAC Name8-(3,5-dimethylpyrazol-1-yl)-7-(2-ethoxyethyl)-1-[(4-fluorophenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione
SMILESCCOCC[N+]1=C(n2nc(C)cc2C)N=C2C1C(=O)N(Cc1ccc(F)cc1)C(=O)N2C
InChIInChI=1S/C22H26FN6O3/c1-5-32-11-10-27-18-19(24-21(27)29-15(3)12-14(2)25-29)26(4)22(31)28(20(18)30)13-16-6-8-17(23)9-7-16/h6-9,12,18H,5,10-11,13H2,1-4H3/q+1
InChIKeyGPOXVNDFVMFFSI-UHFFFAOYSA-N
XLogP1.77
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-(3,5-dimethylpyrazol-1-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73338061
1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-5H-purin-7-ium-2,6-dione
CID 73338141
1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 74806753
8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 73338095
8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-[(4-methoxyphenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione
CID 74773854
7-butyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 73338053
ethyl 2-[8-(3,5-dimethylpyrazol-1-yl)-7-ethyl-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate
CID 73338009
1-[(4-fluorophenyl)methyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338200
8-(3,5-dimethylpyrazol-1-yl)-1-(2-methoxyethyl)-3-methyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 73338079
8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-propyl-5H-purin-7-ium-2,6-dione
CID 73337949
1-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 73337963
9-(3,5-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 74722497

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-7-(2-ethoxyethyl)-1-[(4-fluorophenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-7-(2-ethoxyethyl)-1-[(4-fluorophenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione (CID 73338153) is 8-(3,5-dimethylpyrazol-1-yl)-7-(2-ethoxyethyl)-1-[(4-fluorophenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-(3,5-dimethylpyrazol-1-yl)-7-(2-ethoxyethyl)-1-[(4-fluorophenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-(3,5-dimethylpyrazol-1-yl)-7-(2-ethoxyethyl)-1-[(4-fluorophenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione is CCOCC[N+]1=C(n2nc(C)cc2C)N=C2C1C(=O)N(Cc1ccc(F)cc1)C(=O)N2C.
What is the InChIKey of 8-(3,5-dimethylpyrazol-1-yl)-7-(2-ethoxyethyl)-1-[(4-fluorophenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione?
The InChIKey is GPOXVNDFVMFFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN6O3/c1-5-32-11-10-27-18-19(24-21(27)29-15(3)12-14(2)25-29)26(4)22(31)28(20(18)30)13-16-6-8-17(23)9-7-16/h6-9,12,18H,5,10-11,13H2,1-4H3/q+1.
What are the key properties of 8-(3,5-dimethylpyrazol-1-yl)-7-(2-ethoxyethyl)-1-[(4-fluorophenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione?
8-(3,5-dimethylpyrazol-1-yl)-7-(2-ethoxyethyl)-1-[(4-fluorophenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione has a molecular weight of 441.49 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dimethylpyrazol-1-yl)-7-(2-ethoxyethyl)-1-[(4-fluorophenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73338153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).