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

C36H44N8 — CID 67911448

IUPAC8-(2,2-dimethylpropyl)-1-(2-methylpropyl)-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine
SMILESCC(C)CN1Cc2c(nc(CC(C)(C)C)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)N(CCc2ccccc2)C1
InChIInChI=1S/C36H44N8/c1-26(2)22-42-24-32-35(43(25-42)20-19-27-11-7-6-8-12-27)37-33(21-36(3,4)5)44(32)23-28-15-17-29(18-16-28)30-13-9-10-14-31(30)34-38-40-41-39-34/h6-18,26H,19-25H2,1-5H3,(H,38,39,40,41)
InChIKeyPDQYGFDIEUBZCC-UHFFFAOYSA-N
MW588.80 g/mol
LogP6.85
Rot. Bonds10

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

8-(2,2-dimethylpropyl)-1-(2-methylpropyl)-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine (PubChem CID 67911448) has the molecular formula C36H44N8 and a molecular weight of 588.80 g/mol. Its IUPAC name is 8-(2,2-dimethylpropyl)-1-(2-methylpropyl)-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine.

Molecular Properties

Compound Name8-(2,2-dimethylpropyl)-1-(2-methylpropyl)-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine
PubChem CID67911448
Molecular FormulaC36H44N8
Molecular Weight588.80 g/mol
Exact Mass588.37
IUPAC Name8-(2,2-dimethylpropyl)-1-(2-methylpropyl)-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine
SMILESCC(C)CN1Cc2c(nc(CC(C)(C)C)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)N(CCc2ccccc2)C1
InChIInChI=1S/C36H44N8/c1-26(2)22-42-24-32-35(43(25-42)20-19-27-11-7-6-8-12-27)37-33(21-36(3,4)5)44(32)23-28-15-17-29(18-16-28)30-13-9-10-14-31(30)34-38-40-41-39-34/h6-18,26H,19-25H2,1-5H3,(H,38,39,40,41)
InChIKeyPDQYGFDIEUBZCC-UHFFFAOYSA-N
XLogP6.85
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.80
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-ethyl-3-(2-methoxyethyl)-1-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine
CID 67911211
8-butyl-1,3-bis(2-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine
CID 67911693
5-[2-[4-[[4-fluoro-5-(3-methylbutyl)-3-(2-phenylethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 67870742
4-[2-[5-propan-2-yl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]aniline
CID 54509546
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-cyclohexyl-1-(2-methylpropyl)-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54491208
8-(2,2-dimethylpropyl)-3-methyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54050249
5-chloro-4-(3-methylbutyl)-1-(2-phenylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740813
1-(cyclopropylmethyl)-8-pentyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine
CID 67911867
1,3-bis(2-phenylethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911784
5-[2-[4-[(3-propan-2-yl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903677
5-chloro-4-(3-methylbutyl)-1-(2-methylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741199

Frequently Asked Questions

What is the IUPAC name of 8-(2,2-dimethylpropyl)-1-(2-methylpropyl)-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine?
The IUPAC name of 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) is 8-(2,2-dimethylpropyl)-1-(2-methylpropyl)-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine.
What is the SMILES notation for 8-(2,2-dimethylpropyl)-1-(2-methylpropyl)-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine?
The canonical SMILES for 8-(2,2-dimethylpropyl)-1-(2-methylpropyl)-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine is CC(C)CN1Cc2c(nc(CC(C)(C)C)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)N(CCc2ccccc2)C1.
What is the InChIKey of 8-(2,2-dimethylpropyl)-1-(2-methylpropyl)-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine?
The InChIKey is PDQYGFDIEUBZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N8/c1-26(2)22-42-24-32-35(43(25-42)20-19-27-11-7-6-8-12-27)37-33(21-36(3,4)5)44(32)23-28-15-17-29(18-16-28)30-13-9-10-14-31(30)34-38-40-41-39-34/h6-18,26H,19-25H2,1-5H3,(H,38,39,40,41).
What are the key properties of 8-(2,2-dimethylpropyl)-1-(2-methylpropyl)-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine?
8-(2,2-dimethylpropyl)-1-(2-methylpropyl)-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine has a molecular weight of 588.80 g/mol, XLogP of 6.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-dimethylpropyl)-1-(2-methylpropyl)-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine is sourced from PubChem (CID 67911448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).