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

C20H26FN5O2 — CID 5133378

IUPAC1-[(4-fluorophenyl)methyl]-8-(hexylamino)-3,7-dimethylpurine-2,6-dione
SMILESCCCCCCNc1nc2c(c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)n1C
InChIInChI=1S/C20H26FN5O2/c1-4-5-6-7-12-22-19-23-17-16(24(19)2)18(27)26(20(28)25(17)3)13-14-8-10-15(21)11-9-14/h8-11H,4-7,12-13H2,1-3H3,(H,22,23)
InChIKeyXEPALENYHWGZEL-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.61
Rot. Bonds8

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

1-[(4-fluorophenyl)methyl]-8-(hexylamino)-3,7-dimethylpurine-2,6-dione (PubChem CID 5133378) has the molecular formula C20H26FN5O2 and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-8-(hexylamino)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-8-(hexylamino)-3,7-dimethylpurine-2,6-dione
PubChem CID5133378
Molecular FormulaC20H26FN5O2
Molecular Weight387.46 g/mol
Exact Mass387.21
IUPAC Name1-[(4-fluorophenyl)methyl]-8-(hexylamino)-3,7-dimethylpurine-2,6-dione
SMILESCCCCCCNc1nc2c(c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)n1C
InChIInChI=1S/C20H26FN5O2/c1-4-5-6-7-12-22-19-23-17-16(24(19)2)18(27)26(20(28)25(17)3)13-14-8-10-15(21)11-9-14/h8-11H,4-7,12-13H2,1-3H3,(H,22,23)
InChIKeyXEPALENYHWGZEL-UHFFFAOYSA-N
XLogP2.61
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione
CID 18593301
1-ethyl-3,7-dimethyl-8-(pentylamino)purine-2,6-dione
CID 45496891
1-[(3,4-difluorophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione
CID 129250720
1-[(4-chlorophenyl)methyl]-8-[2-(ethylamino)ethylamino]-3,7-dimethylpurine-2,6-dione
CID 3839447
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 3747505
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
CID 3692949
8-(butylamino)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3657906
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione
CID 3755457
7-[(4-chlorophenyl)methyl]-8-(hexylamino)-3-methylpurine-2,6-dione
CID 3389218
3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]propanenitrile
CID 129249568
8-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hexyl-3,7-dimethylpurine-2,6-dione
CID 155809306
1-[(4-chlorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione
CID 1107323

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-8-(hexylamino)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-8-(hexylamino)-3,7-dimethylpurine-2,6-dione (CID 5133378) is 1-[(4-fluorophenyl)methyl]-8-(hexylamino)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-8-(hexylamino)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-8-(hexylamino)-3,7-dimethylpurine-2,6-dione is CCCCCCNc1nc2c(c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)n1C.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-8-(hexylamino)-3,7-dimethylpurine-2,6-dione?
The InChIKey is XEPALENYHWGZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O2/c1-4-5-6-7-12-22-19-23-17-16(24(19)2)18(27)26(20(28)25(17)3)13-14-8-10-15(21)11-9-14/h8-11H,4-7,12-13H2,1-3H3,(H,22,23).
What are the key properties of 1-[(4-fluorophenyl)methyl]-8-(hexylamino)-3,7-dimethylpurine-2,6-dione?
1-[(4-fluorophenyl)methyl]-8-(hexylamino)-3,7-dimethylpurine-2,6-dione has a molecular weight of 387.46 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-8-(hexylamino)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 5133378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).