8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione

C25H27FN6O2 — CID 3245752

IUPAC8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccc(F)cc3)CC1)n2CCc1ccccc1
InChIInChI=1S/C25H27FN6O2/c1-29-23-22(24(33)28-25(29)34)32(12-11-18-5-3-2-4-6-18)21(27-23)17-30-13-15-31(16-14-30)20-9-7-19(26)8-10-20/h2-10H,11-17H2,1H3,(H,28,33,34)
InChIKeyVJRVSUNPCHXJOY-UHFFFAOYSA-N
MW462.53 g/mol
LogP2.13
Rot. Bonds6

About 8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione

8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione (PubChem CID 3245752) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
PubChem CID3245752
Molecular FormulaC25H27FN6O2
Molecular Weight462.53 g/mol
Exact Mass462.22
IUPAC Name8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccc(F)cc3)CC1)n2CCc1ccccc1
InChIInChI=1S/C25H27FN6O2/c1-29-23-22(24(33)28-25(29)34)32(12-11-18-5-3-2-4-6-18)21(27-23)17-30-13-15-31(16-14-30)20-9-7-19(26)8-10-20/h2-10H,11-17H2,1H3,(H,28,33,34)
InChIKeyVJRVSUNPCHXJOY-UHFFFAOYSA-N
XLogP2.13
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione with MolForge

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Related Compounds

Linagliptin
CID 10096344
Bamifylline
CID 16229
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
HC-030031
CID 1150897
Etc-159
CID 86280523
1,3-Diethyl-8-phenylxanthine
CID 1328
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
2-Amino-1-(2-(4-fluorophenyl)-3-((4-fluorophenyl)amino)-5,6-dihydro-8,8-dimethylimidazo(1,2-a)pyrazin-7(8H)-yl)ethanone
CID 49856296

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione (CID 3245752) is 8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccc(F)cc3)CC1)n2CCc1ccccc1.
What is the InChIKey of 8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
The InChIKey is VJRVSUNPCHXJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-29-23-22(24(33)28-25(29)34)32(12-11-18-5-3-2-4-6-18)21(27-23)17-30-13-15-31(16-14-30)20-9-7-19(26)8-10-20/h2-10H,11-17H2,1H3,(H,28,33,34).
What are the key properties of 8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione has a molecular weight of 462.53 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 3245752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).