3-phenyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione

C28H24N8O2 — CID 67911391

IUPAC3-phenyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
SMILESCCCc1nc2c(c(=O)[nH]c(=O)n2-c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H24N8O2/c1-2-8-23-29-26-24(27(37)30-28(38)36(26)20-9-4-3-5-10-20)35(23)17-18-13-15-19(16-14-18)21-11-6-7-12-22(21)25-31-33-34-32-25/h3-7,9-16H,2,8,17H2,1H3,(H,30,37,38)(H,31,32,33,34)
InChIKeyLILDMMINKHMEBM-UHFFFAOYSA-N
MW504.55 g/mol
LogP3.72
Rot. Bonds7

About 3-phenyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione

3-phenyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (PubChem CID 67911391) has the molecular formula C28H24N8O2 and a molecular weight of 504.55 g/mol. Its IUPAC name is 3-phenyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-phenyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
PubChem CID67911391
Molecular FormulaC28H24N8O2
Molecular Weight504.55 g/mol
Exact Mass504.20
IUPAC Name3-phenyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
SMILESCCCc1nc2c(c(=O)[nH]c(=O)n2-c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H24N8O2/c1-2-8-23-29-26-24(27(37)30-28(38)36(26)20-9-4-3-5-10-20)35(23)17-18-13-15-19(16-14-18)21-11-6-7-12-22(21)25-31-33-34-32-25/h3-7,9-16H,2,8,17H2,1H3,(H,30,37,38)(H,31,32,33,34)
InChIKeyLILDMMINKHMEBM-UHFFFAOYSA-N
XLogP3.72
TPSA127.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-phenyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione with MolForge

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Related Compounds

8-pentyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54039570
3-(2-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911997
3-(1-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911994
8-butyl-3-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54172816
methyl 2-[2,6-dioxo-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 54251423
3-phenyl-1-(1-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911783
3-phenyl-8-propyl-7-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54239507
8-ethyl-1-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911268
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 19087824
1-ethyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911762
8-ethyl-1-phenyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54454720
3-(2-phenylethyl)-1,8-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911445

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The IUPAC name of 3-phenyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (CID 67911391) is 3-phenyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 3-phenyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 3-phenyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is CCCc1nc2c(c(=O)[nH]c(=O)n2-c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 3-phenyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The InChIKey is LILDMMINKHMEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8O2/c1-2-8-23-29-26-24(27(37)30-28(38)36(26)20-9-4-3-5-10-20)35(23)17-18-13-15-19(16-14-18)21-11-6-7-12-22(21)25-31-33-34-32-25/h3-7,9-16H,2,8,17H2,1H3,(H,30,37,38)(H,31,32,33,34).
What are the key properties of 3-phenyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
3-phenyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione has a molecular weight of 504.55 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 67911391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).