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

C28H32N8O2 — CID 54561272

IUPAC1-ethyl-3-(2-methylpropyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
SMILESCCCc1nc2c(c(=O)n(CC)c(=O)n2CC(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H32N8O2/c1-5-9-23-29-26-24(27(37)34(6-2)28(38)36(26)16-18(3)4)35(23)17-19-12-14-20(15-13-19)21-10-7-8-11-22(21)25-30-32-33-31-25/h7-8,10-15,18H,5-6,9,16-17H2,1-4H3,(H,30,31,32,33)
InChIKeyZQSFEGCOARCINK-UHFFFAOYSA-N
MW512.62 g/mol
LogP3.88
Rot. Bonds9

About 1-ethyl-3-(2-methylpropyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione

1-ethyl-3-(2-methylpropyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (PubChem CID 54561272) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylpropyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-3-(2-methylpropyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
PubChem CID54561272
Molecular FormulaC28H32N8O2
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC Name1-ethyl-3-(2-methylpropyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
SMILESCCCc1nc2c(c(=O)n(CC)c(=O)n2CC(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H32N8O2/c1-5-9-23-29-26-24(27(37)34(6-2)28(38)36(26)16-18(3)4)35(23)17-19-12-14-20(15-13-19)21-10-7-8-11-22(21)25-30-32-33-31-25/h7-8,10-15,18H,5-6,9,16-17H2,1-4H3,(H,30,31,32,33)
InChIKeyZQSFEGCOARCINK-UHFFFAOYSA-N
XLogP3.88
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-ethyl-3-(2-methylpropyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione with MolForge

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Related Compounds

3-(2-methylpropyl)-1-(2-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54284044
8-butyl-1-(1-methoxyethyl)-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911092
3-(2-phenylethyl)-1,8-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911445
methyl 2-[8-ethyl-3-(2-methylpropyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-1-yl]acetate
CID 54295422
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 19087824
1-(1-methoxyethyl)-3-methyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911431
1-ethyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911762
methyl 2-[2,6-dioxo-1,8-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 54302005
8-pentyl-1,3-bis(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54374908
3-(cyclopropylmethyl)-1-(2-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54524998
3-phenyl-1-(1-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911783
3-(1-methoxyethyl)-1-(1-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911288

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylpropyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The IUPAC name of 1-ethyl-3-(2-methylpropyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (CID 54561272) is 1-ethyl-3-(2-methylpropyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 1-ethyl-3-(2-methylpropyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 1-ethyl-3-(2-methylpropyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is CCCc1nc2c(c(=O)n(CC)c(=O)n2CC(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 1-ethyl-3-(2-methylpropyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The InChIKey is ZQSFEGCOARCINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-5-9-23-29-26-24(27(37)34(6-2)28(38)36(26)16-18(3)4)35(23)17-19-12-14-20(15-13-19)21-10-7-8-11-22(21)25-30-32-33-31-25/h7-8,10-15,18H,5-6,9,16-17H2,1-4H3,(H,30,31,32,33).
What are the key properties of 1-ethyl-3-(2-methylpropyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
1-ethyl-3-(2-methylpropyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione has a molecular weight of 512.62 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylpropyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 54561272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).