3-[2-(4-fluorophenyl)ethyl]-7-oxido-1-propyl-8-(pyridin-2-ylmethyl)purine-2,6-dione

C22H21FN5O3- — CID 87766991

IUPAC3-[2-(4-fluorophenyl)ethyl]-7-oxido-1-propyl-8-(pyridin-2-ylmethyl)purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3ccccn3)n2[O-])n(CCc2ccc(F)cc2)c1=O
InChIInChI=1S/C22H21FN5O3/c1-2-12-27-21(29)19-20(25-18(28(19)31)14-17-5-3-4-11-24-17)26(22(27)30)13-10-15-6-8-16(23)9-7-15/h3-9,11H,2,10,12-14H2,1H3/q-1
InChIKeyJZGNVNLWQUHECS-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.48
Rot. Bonds7

About 3-[2-(4-fluorophenyl)ethyl]-7-oxido-1-propyl-8-(pyridin-2-ylmethyl)purine-2,6-dione

3-[2-(4-fluorophenyl)ethyl]-7-oxido-1-propyl-8-(pyridin-2-ylmethyl)purine-2,6-dione (PubChem CID 87766991) has the molecular formula C22H21FN5O3- and a molecular weight of 422.44 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethyl]-7-oxido-1-propyl-8-(pyridin-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethyl]-7-oxido-1-propyl-8-(pyridin-2-ylmethyl)purine-2,6-dione
PubChem CID87766991
Molecular FormulaC22H21FN5O3-
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name3-[2-(4-fluorophenyl)ethyl]-7-oxido-1-propyl-8-(pyridin-2-ylmethyl)purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3ccccn3)n2[O-])n(CCc2ccc(F)cc2)c1=O
InChIInChI=1S/C22H21FN5O3/c1-2-12-27-21(29)19-20(25-18(28(19)31)14-17-5-3-4-11-24-17)26(22(27)30)13-10-15-6-8-16(23)9-7-15/h3-9,11H,2,10,12-14H2,1H3/q-1
InChIKeyJZGNVNLWQUHECS-UHFFFAOYSA-N
XLogP2.48
TPSA97.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenylethyl)-1-propylpyrido[3,2-d]pyrimidine-2,4-dione
CID 16820310
3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione
CID 66995902
8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propylpurine-2,6-dione
CID 66995909
8-benzyl-3-(2-phenylethyl)-1-propyl-7H-purine-2,6-dione
CID 18449569
7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione
CID 66995904
4-[(4-fluorophenyl)methyl]-3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-one
CID 135368973
3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoropyrimidin-2-yl)methyl]-1-propyl-7H-purine-2,6-dione
CID 18449485
3-(2-phenylethyl)-1,8-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911445
3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[(3-fluoropyrazin-2-yl)methyl]-1-propylpurine-2,6-dione
CID 66995857
8-pentyl-1-(2-phenylethyl)-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54399430
3-(methylamino)-7-(2-phenylethyl)-5-propyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 14100199
7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)purine-2,6-dione
CID 66995701

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethyl]-7-oxido-1-propyl-8-(pyridin-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 3-[2-(4-fluorophenyl)ethyl]-7-oxido-1-propyl-8-(pyridin-2-ylmethyl)purine-2,6-dione (CID 87766991) is 3-[2-(4-fluorophenyl)ethyl]-7-oxido-1-propyl-8-(pyridin-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethyl]-7-oxido-1-propyl-8-(pyridin-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethyl]-7-oxido-1-propyl-8-(pyridin-2-ylmethyl)purine-2,6-dione is CCCn1c(=O)c2c(nc(Cc3ccccn3)n2[O-])n(CCc2ccc(F)cc2)c1=O.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethyl]-7-oxido-1-propyl-8-(pyridin-2-ylmethyl)purine-2,6-dione?
The InChIKey is JZGNVNLWQUHECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN5O3/c1-2-12-27-21(29)19-20(25-18(28(19)31)14-17-5-3-4-11-24-17)26(22(27)30)13-10-15-6-8-16(23)9-7-15/h3-9,11H,2,10,12-14H2,1H3/q-1.
What are the key properties of 3-[2-(4-fluorophenyl)ethyl]-7-oxido-1-propyl-8-(pyridin-2-ylmethyl)purine-2,6-dione?
3-[2-(4-fluorophenyl)ethyl]-7-oxido-1-propyl-8-(pyridin-2-ylmethyl)purine-2,6-dione has a molecular weight of 422.44 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethyl]-7-oxido-1-propyl-8-(pyridin-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 87766991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).