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

C29H38N8O2 — CID 67911693

IUPAC8-butyl-1,3-bis(2-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine
SMILESCCCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CN(CCOC)CN2CCOC
InChIInChI=1S/C29H38N8O2/c1-4-5-10-27-30-29-26(20-35(15-17-38-2)21-36(29)16-18-39-3)37(27)19-22-11-13-23(14-12-22)24-8-6-7-9-25(24)28-31-33-34-32-28/h6-9,11-14H,4-5,10,15-21H2,1-3H3,(H,31,32,33,34)
InChIKeyRUUONVNJEFRQEC-UHFFFAOYSA-N
MW530.68 g/mol
LogP3.99
Rot. Bonds13

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

8-butyl-1,3-bis(2-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine (PubChem CID 67911693) has the molecular formula C29H38N8O2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 8-butyl-1,3-bis(2-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine.

Molecular Properties

Compound Name8-butyl-1,3-bis(2-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine
PubChem CID67911693
Molecular FormulaC29H38N8O2
Molecular Weight530.68 g/mol
Exact Mass530.31
IUPAC Name8-butyl-1,3-bis(2-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine
SMILESCCCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CN(CCOC)CN2CCOC
InChIInChI=1S/C29H38N8O2/c1-4-5-10-27-30-29-26(20-35(15-17-38-2)21-36(29)16-18-39-3)37(27)19-22-11-13-23(14-12-22)24-8-6-7-9-25(24)28-31-33-34-32-28/h6-9,11-14H,4-5,10,15-21H2,1-3H3,(H,31,32,33,34)
InChIKeyRUUONVNJEFRQEC-UHFFFAOYSA-N
XLogP3.99
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.68
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-butyl-1,3-bis(2-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine with MolForge

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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
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
1-(cyclopropylmethyl)-8-pentyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine
CID 67911867
3-(2-methoxyethyl)-8-pentyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54113305
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
5-[2-[4-[(2,5-dibutyl-4-chloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;ethane
CID 145006110
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
potassium [2-butyl-5-chloro-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanolate
CID 91993109
5-[2-[4-[(5-butyl-3-methoxy-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903963
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanimine
CID 123138482
8-butyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine
CID 67943644
2-piperidin-1-ylethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962935

Frequently Asked Questions

What is the IUPAC name of 8-butyl-1,3-bis(2-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine?
The IUPAC name of 8-butyl-1,3-bis(2-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine (CID 67911693) is 8-butyl-1,3-bis(2-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine.
What is the SMILES notation for 8-butyl-1,3-bis(2-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine?
The canonical SMILES for 8-butyl-1,3-bis(2-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine is CCCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CN(CCOC)CN2CCOC.
What is the InChIKey of 8-butyl-1,3-bis(2-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine?
The InChIKey is RUUONVNJEFRQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O2/c1-4-5-10-27-30-29-26(20-35(15-17-38-2)21-36(29)16-18-39-3)37(27)19-22-11-13-23(14-12-22)24-8-6-7-9-25(24)28-31-33-34-32-28/h6-9,11-14H,4-5,10,15-21H2,1-3H3,(H,31,32,33,34).
What are the key properties of 8-butyl-1,3-bis(2-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine?
8-butyl-1,3-bis(2-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine has a molecular weight of 530.68 g/mol, XLogP of 3.99, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-1,3-bis(2-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine is sourced from PubChem (CID 67911693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).