8-ethyl-3-(2-methoxyethyl)-1-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine

C32H36N8O — CID 67911211

IUPAC8-ethyl-3-(2-methoxyethyl)-1-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine
SMILESCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CN(CCc1ccccc1)CN2CCOC
InChIInChI=1S/C32H36N8O/c1-3-30-33-32-29(22-38(23-39(32)19-20-41-2)18-17-24-9-5-4-6-10-24)40(30)21-25-13-15-26(16-14-25)27-11-7-8-12-28(27)31-34-36-37-35-31/h4-16H,3,17-23H2,1-2H3,(H,34,35,36,37)
InChIKeyDKNNKSUKAZRQJD-UHFFFAOYSA-N
MW548.70 g/mol
LogP4.81
Rot. Bonds11

About 8-ethyl-3-(2-methoxyethyl)-1-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine

8-ethyl-3-(2-methoxyethyl)-1-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine (PubChem CID 67911211) has the molecular formula C32H36N8O and a molecular weight of 548.70 g/mol. Its IUPAC name is 8-ethyl-3-(2-methoxyethyl)-1-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine.

Molecular Properties

Compound Name8-ethyl-3-(2-methoxyethyl)-1-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine
PubChem CID67911211
Molecular FormulaC32H36N8O
Molecular Weight548.70 g/mol
Exact Mass548.30
IUPAC Name8-ethyl-3-(2-methoxyethyl)-1-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine
SMILESCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CN(CCc1ccccc1)CN2CCOC
InChIInChI=1S/C32H36N8O/c1-3-30-33-32-29(22-38(23-39(32)19-20-41-2)18-17-24-9-5-4-6-10-24)40(30)21-25-13-15-26(16-14-25)27-11-7-8-12-28(27)31-34-36-37-35-31/h4-16H,3,17-23H2,1-2H3,(H,34,35,36,37)
InChIKeyDKNNKSUKAZRQJD-UHFFFAOYSA-N
XLogP4.81
TPSA87.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.70
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

8-butyl-1,3-bis(2-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine
CID 67911693
8-(2,2-dimethylpropyl)-1-(2-methylpropyl)-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine
CID 67911448
8-ethyl-1-(2-methoxyethyl)-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54150237
1-(cyclopropylmethyl)-8-pentyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine
CID 67911867
methyl 2-[8-ethyl-2,6-dioxo-1-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 54515377
3-(2-methoxyethyl)-8-pentyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54113305
2-ethyl-7-methoxy-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 154480338
3-(2-phenylethyl)-1,8-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911445
1-(2-methoxyethyl)-8-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911763
5-chloro-2-ethyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 22418052
methyl 3-[8-cyclohexyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurin-1-yl]propanoate
CID 67911852
3-(2-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911997

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-3-(2-methoxyethyl)-1-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine?
The IUPAC name of 8-ethyl-3-(2-methoxyethyl)-1-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine (CID 67911211) is 8-ethyl-3-(2-methoxyethyl)-1-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine.
What is the SMILES notation for 8-ethyl-3-(2-methoxyethyl)-1-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine?
The canonical SMILES for 8-ethyl-3-(2-methoxyethyl)-1-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine is CCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CN(CCc1ccccc1)CN2CCOC.
What is the InChIKey of 8-ethyl-3-(2-methoxyethyl)-1-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine?
The InChIKey is DKNNKSUKAZRQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O/c1-3-30-33-32-29(22-38(23-39(32)19-20-41-2)18-17-24-9-5-4-6-10-24)40(30)21-25-13-15-26(16-14-25)27-11-7-8-12-28(27)31-34-36-37-35-31/h4-16H,3,17-23H2,1-2H3,(H,34,35,36,37).
What are the key properties of 8-ethyl-3-(2-methoxyethyl)-1-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine?
8-ethyl-3-(2-methoxyethyl)-1-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine has a molecular weight of 548.70 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-3-(2-methoxyethyl)-1-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine is sourced from PubChem (CID 67911211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).