8-[(3-fluorophenyl)methylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione

C20H26FN5O3 — CID 24816082

IUPAC8-[(3-fluorophenyl)methylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione
SMILESCC(O)CCCCn1c(=O)c2c(nc(NCc3cccc(F)c3)n2C)n(C)c1=O
InChIInChI=1S/C20H26FN5O3/c1-13(27)7-4-5-10-26-18(28)16-17(25(3)20(26)29)23-19(24(16)2)22-12-14-8-6-9-15(21)11-14/h6,8-9,11,13,27H,4-5,7,10,12H2,1-3H3,(H,22,23)
InChIKeyBJYIGSCKNMSOCZ-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.74
Rot. Bonds8

About 8-[(3-fluorophenyl)methylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione

8-[(3-fluorophenyl)methylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione (PubChem CID 24816082) has the molecular formula C20H26FN5O3 and a molecular weight of 403.46 g/mol. Its IUPAC name is 8-[(3-fluorophenyl)methylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(3-fluorophenyl)methylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione
PubChem CID24816082
Molecular FormulaC20H26FN5O3
Molecular Weight403.46 g/mol
Exact Mass403.20
IUPAC Name8-[(3-fluorophenyl)methylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione
SMILESCC(O)CCCCn1c(=O)c2c(nc(NCc3cccc(F)c3)n2C)n(C)c1=O
InChIInChI=1S/C20H26FN5O3/c1-13(27)7-4-5-10-26-18(28)16-17(25(3)20(26)29)23-19(24(16)2)22-12-14-8-6-9-15(21)11-14/h6,8-9,11,13,27H,4-5,7,10,12H2,1-3H3,(H,22,23)
InChIKeyBJYIGSCKNMSOCZ-UHFFFAOYSA-N
XLogP1.74
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 1206787
8-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 11576919
7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane
CID 142022461
1-[(3,4-difluorophenyl)methyl]-8-[[(2S)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione
CID 129250003
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 55576879
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-2,6-dione
CID 58164568
1-[(4-chlorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione
CID 1107323
2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 699817
1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 7007269
1-[(4-fluorophenyl)methyl]-8-(hexylamino)-3,7-dimethylpurine-2,6-dione
CID 5133378
8-[(4-chlorophenyl)methylamino]-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 3779306

Frequently Asked Questions

What is the IUPAC name of 8-[(3-fluorophenyl)methylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(3-fluorophenyl)methylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione (CID 24816082) is 8-[(3-fluorophenyl)methylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(3-fluorophenyl)methylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(3-fluorophenyl)methylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione is CC(O)CCCCn1c(=O)c2c(nc(NCc3cccc(F)c3)n2C)n(C)c1=O.
What is the InChIKey of 8-[(3-fluorophenyl)methylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione?
The InChIKey is BJYIGSCKNMSOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O3/c1-13(27)7-4-5-10-26-18(28)16-17(25(3)20(26)29)23-19(24(16)2)22-12-14-8-6-9-15(21)11-14/h6,8-9,11,13,27H,4-5,7,10,12H2,1-3H3,(H,22,23).
What are the key properties of 8-[(3-fluorophenyl)methylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione?
8-[(3-fluorophenyl)methylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione has a molecular weight of 403.46 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-fluorophenyl)methylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 24816082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).