3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione

C27H34FN7O3 — CID 66995902

IUPAC3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3cnccn3)n2CCNCC(O)CC)n(CCc2ccccc2F)c1=O
InChIInChI=1S/C27H34FN7O3/c1-3-13-35-26(37)24-25(34(27(35)38)14-9-19-7-5-6-8-22(19)28)32-23(16-20-17-29-10-11-31-20)33(24)15-12-30-18-21(36)4-2/h5-8,10-11,17,21,30,36H,3-4,9,12-16,18H2,1-2H3
InChIKeyPDKFQSBATUANAS-UHFFFAOYSA-N
MW523.61 g/mol
LogP1.89
Rot. Bonds13

About 3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione

3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione (PubChem CID 66995902) has the molecular formula C27H34FN7O3 and a molecular weight of 523.61 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione
PubChem CID66995902
Molecular FormulaC27H34FN7O3
Molecular Weight523.61 g/mol
Exact Mass523.27
IUPAC Name3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3cnccn3)n2CCNCC(O)CC)n(CCc2ccccc2F)c1=O
InChIInChI=1S/C27H34FN7O3/c1-3-13-35-26(37)24-25(34(27(35)38)14-9-19-7-5-6-8-22(19)28)32-23(16-20-17-29-10-11-31-20)33(24)15-12-30-18-21(36)4-2/h5-8,10-11,17,21,30,36H,3-4,9,12-16,18H2,1-2H3
InChIKeyPDKFQSBATUANAS-UHFFFAOYSA-N
XLogP1.89
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione
CID 66995904
3-[2-(2-aminophenyl)ethyl]-8-[(5-chloro-1,2-oxazol-4-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione
CID 66995859
3-[2-(2-aminophenyl)ethyl]-8-[(4-fluoro-1,2-thiazol-3-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione
CID 66995870
3-[2-(2,4-diaminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione
CID 66996437
8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione
CID 66996348
8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propylpurine-2,6-dione
CID 66995909
8-[(3-aminophenyl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-3-(2-phenylethyl)purine-2,6-dione
CID 11318783
4-[3-amino-4-[2-[8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(6-aminohexanoylamino)-4-oxobutanoic acid
CID 91070317
3-[2-(4-aminophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-8-(1H-pyrazol-5-ylmethyl)purine-2,6-dione
CID 66995676
6-amino-N-[2-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]hexanamide
CID 68998604
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
3-[2-(4-fluorophenyl)ethyl]-7-oxido-1-propyl-8-(pyridin-2-ylmethyl)purine-2,6-dione
CID 87766991

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione (CID 66995902) is 3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione is CCCn1c(=O)c2c(nc(Cc3cnccn3)n2CCNCC(O)CC)n(CCc2ccccc2F)c1=O.
What is the InChIKey of 3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione?
The InChIKey is PDKFQSBATUANAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN7O3/c1-3-13-35-26(37)24-25(34(27(35)38)14-9-19-7-5-6-8-22(19)28)32-23(16-20-17-29-10-11-31-20)33(24)15-12-30-18-21(36)4-2/h5-8,10-11,17,21,30,36H,3-4,9,12-16,18H2,1-2H3.
What are the key properties of 3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione?
3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione has a molecular weight of 523.61 g/mol, XLogP of 1.89, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 66995902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).