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

C18H22FN5O4 — CID 4874777

IUPAC8-(2,2-dimethoxyethylamino)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOC(CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1)OC
InChIInChI=1S/C18H22FN5O4/c1-22-15-14(16(25)23(2)18(22)26)24(10-11-5-7-12(19)8-6-11)17(21-15)20-9-13(27-3)28-4/h5-8,13H,9-10H2,1-4H3,(H,20,21)
InChIKeyPOACAUCEYXEYIV-UHFFFAOYSA-N
MW391.40 g/mol
LogP0.65
Rot. Bonds7

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

8-(2,2-dimethoxyethylamino)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 4874777) has the molecular formula C18H22FN5O4 and a molecular weight of 391.40 g/mol. Its IUPAC name is 8-(2,2-dimethoxyethylamino)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2,2-dimethoxyethylamino)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID4874777
Molecular FormulaC18H22FN5O4
Molecular Weight391.40 g/mol
Exact Mass391.17
IUPAC Name8-(2,2-dimethoxyethylamino)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOC(CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1)OC
InChIInChI=1S/C18H22FN5O4/c1-22-15-14(16(25)23(2)18(22)26)24(10-11-5-7-12(19)8-6-11)17(21-15)20-9-13(27-3)28-4/h5-8,13H,9-10H2,1-4H3,(H,20,21)
InChIKeyPOACAUCEYXEYIV-UHFFFAOYSA-N
XLogP0.65
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 1107290
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione
CID 3755457
7-[(4-fluorophenyl)methyl]-8-[(2-hydroxy-2-phenylethyl)amino]-1,3-dimethylpurine-2,6-dione
CID 2962702
N-[2-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]-2-methylbutanamide
CID 44753512
7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 1206787
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-oxolan-2-yl]methylamino]purine-2,6-dione
CID 1077752
8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5034258
N-[2-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclopropanecarboxamide
CID 43814353
2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium
CID 7005213
8-ethoxy-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 846281
N-[2-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide
CID 43814386
1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4979732

Frequently Asked Questions

What is the IUPAC name of 8-(2,2-dimethoxyethylamino)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(2,2-dimethoxyethylamino)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 4874777) is 8-(2,2-dimethoxyethylamino)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(2,2-dimethoxyethylamino)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(2,2-dimethoxyethylamino)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is COC(CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1)OC.
What is the InChIKey of 8-(2,2-dimethoxyethylamino)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is POACAUCEYXEYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O4/c1-22-15-14(16(25)23(2)18(22)26)24(10-11-5-7-12(19)8-6-11)17(21-15)20-9-13(27-3)28-4/h5-8,13H,9-10H2,1-4H3,(H,20,21).
What are the key properties of 8-(2,2-dimethoxyethylamino)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-(2,2-dimethoxyethylamino)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 391.40 g/mol, XLogP of 0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-dimethoxyethylamino)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 4874777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).