7-(2-ethoxyethyl)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione

C22H29FN6O3 — CID 667256

IUPAC7-(2-ethoxyethyl)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCOCCn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H29FN6O3/c1-4-32-14-13-29-18(24-20-19(29)21(30)26(3)22(31)25(20)2)15-27-9-11-28(12-10-27)17-7-5-16(23)6-8-17/h5-8H,4,9-15H2,1-3H3
InChIKeyXNSGVWPQFHJAOM-UHFFFAOYSA-N
MW444.51 g/mol
LogP0.93
Rot. Bonds7

About 7-(2-ethoxyethyl)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione

7-(2-ethoxyethyl)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 667256) has the molecular formula C22H29FN6O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 7-(2-ethoxyethyl)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2-ethoxyethyl)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID667256
Molecular FormulaC22H29FN6O3
Molecular Weight444.51 g/mol
Exact Mass444.23
IUPAC Name7-(2-ethoxyethyl)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCOCCn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H29FN6O3/c1-4-32-14-13-29-18(24-20-19(29)21(30)26(3)22(31)25(20)2)15-27-9-11-28(12-10-27)17-7-5-16(23)6-8-17/h5-8H,4,9-15H2,1-3H3
InChIKeyXNSGVWPQFHJAOM-UHFFFAOYSA-N
XLogP0.93
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-bromophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 82018557
7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 16618984
8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 4893251
7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 3499276
7-ethyl-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 2987688
1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
CID 82018565
7-[(4-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
CID 82018567
8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 17072254
8-[(4-ethylpiperazin-1-yl)methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4889712
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 17072253
6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610489
8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3490640

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethoxyethyl)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-(2-ethoxyethyl)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione (CID 667256) is 7-(2-ethoxyethyl)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-(2-ethoxyethyl)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-(2-ethoxyethyl)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione is CCOCCn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-(2-ethoxyethyl)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is XNSGVWPQFHJAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O3/c1-4-32-14-13-29-18(24-20-19(29)21(30)26(3)22(31)25(20)2)15-27-9-11-28(12-10-27)17-7-5-16(23)6-8-17/h5-8H,4,9-15H2,1-3H3.
What are the key properties of 7-(2-ethoxyethyl)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
7-(2-ethoxyethyl)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 444.51 g/mol, XLogP of 0.93, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethoxyethyl)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 667256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).