methyl 2-[3,8-diethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate

C26H30N8O2 — CID 67911205

IUPACmethyl 2-[3,8-diethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate
SMILESCCC1N=C2C(=CN(CC(=O)OC)CN2CC)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H30N8O2/c1-4-23-27-26-22(15-32(16-24(35)36-3)17-33(26)5-2)34(23)14-18-10-12-19(13-11-18)20-8-6-7-9-21(20)25-28-30-31-29-25/h6-13,15,23H,4-5,14,16-17H2,1-3H3,(H,28,29,30,31)
InChIKeyMRIGEMLIWHHMMF-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.09
Rot. Bonds8

About methyl 2-[3,8-diethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate

methyl 2-[3,8-diethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate (PubChem CID 67911205) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is methyl 2-[3,8-diethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3,8-diethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate
PubChem CID67911205
Molecular FormulaC26H30N8O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC Namemethyl 2-[3,8-diethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate
SMILESCCC1N=C2C(=CN(CC(=O)OC)CN2CC)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H30N8O2/c1-4-23-27-26-22(15-32(16-24(35)36-3)17-33(26)5-2)34(23)14-18-10-12-19(13-11-18)20-8-6-7-9-21(20)25-28-30-31-29-25/h6-13,15,23H,4-5,14,16-17H2,1-3H3,(H,28,29,30,31)
InChIKeyMRIGEMLIWHHMMF-UHFFFAOYSA-N
XLogP3.09
TPSA102.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[3,8-diethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[8-butyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate
CID 67911034
1-(cyclopropylmethyl)-8-ethyl-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine
CID 67911993
1-(cyclopropylmethyl)-8-ethyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine
CID 67911496
8-ethyl-3-(1-methoxyethyl)-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine
CID 67911221
3-[3-methyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]propan-1-ol
CID 67911175
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-cyclohepta[d]imidazole
CID 140532537
methyl 2-[2,6-dioxo-1,8-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 54302005
methyl 2-[2,6-dioxo-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 54251423
methyl 2-[3-(1-methoxyethyl)-2,6-dioxo-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-1-yl]acetate
CID 67911943
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3a,7a-dihydrobenzimidazole-4-carboxylic acid
CID 23590369
ethyl 5-(2-hydroxypropan-2-yl)-2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 143199226
methyl 3-[8-cyclohexyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurin-1-yl]propanoate
CID 67911852

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,8-diethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate?
The IUPAC name of methyl 2-[3,8-diethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate (CID 67911205) is methyl 2-[3,8-diethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate.
What is the SMILES notation for methyl 2-[3,8-diethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate?
The canonical SMILES for methyl 2-[3,8-diethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate is CCC1N=C2C(=CN(CC(=O)OC)CN2CC)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of methyl 2-[3,8-diethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate?
The InChIKey is MRIGEMLIWHHMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-4-23-27-26-22(15-32(16-24(35)36-3)17-33(26)5-2)34(23)14-18-10-12-19(13-11-18)20-8-6-7-9-21(20)25-28-30-31-29-25/h6-13,15,23H,4-5,14,16-17H2,1-3H3,(H,28,29,30,31).
What are the key properties of methyl 2-[3,8-diethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate?
methyl 2-[3,8-diethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate has a molecular weight of 486.58 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,8-diethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate is sourced from PubChem (CID 67911205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).