8-butyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine

C23H22N8 — CID 67943644

IUPAC8-butyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine
SMILESCCCCc1nc2ncncc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H22N8/c1-2-3-8-21-26-23-20(13-24-15-25-23)31(21)14-16-9-11-17(12-10-16)18-6-4-5-7-19(18)22-27-29-30-28-22/h4-7,9-13,15H,2-3,8,14H2,1H3,(H,27,28,29,30)
InChIKeyVMXCTRSNJGVBBV-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.06
Rot. Bonds7

About 8-butyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine

8-butyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine (PubChem CID 67943644) has the molecular formula C23H22N8 and a molecular weight of 410.49 g/mol. Its IUPAC name is 8-butyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine.

Molecular Properties

Compound Name8-butyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine
PubChem CID67943644
Molecular FormulaC23H22N8
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name8-butyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine
SMILESCCCCc1nc2ncncc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H22N8/c1-2-3-8-21-26-23-20(13-24-15-25-23)31(21)14-16-9-11-17(12-10-16)18-6-4-5-7-19(18)22-27-29-30-28-22/h4-7,9-13,15H,2-3,8,14H2,1H3,(H,27,28,29,30)
InChIKeyVMXCTRSNJGVBBV-UHFFFAOYSA-N
XLogP4.06
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 22418019
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
2-butyl-6-(2-chlorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine
CID 10414314
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
[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazol-6-yl]methanol
CID 139628390
2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 19010870
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one
CID 139650665
2-butyl-4,7-bis(iodomethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine
CID 20604726
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carbaldehyde
CID 139628404

Frequently Asked Questions

What is the IUPAC name of 8-butyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine?
The IUPAC name of 8-butyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine (CID 67943644) is 8-butyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine.
What is the SMILES notation for 8-butyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine?
The canonical SMILES for 8-butyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine is CCCCc1nc2ncncc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 8-butyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine?
The InChIKey is VMXCTRSNJGVBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8/c1-2-3-8-21-26-23-20(13-24-15-25-23)31(21)14-16-9-11-17(12-10-16)18-6-4-5-7-19(18)22-27-29-30-28-22/h4-7,9-13,15H,2-3,8,14H2,1H3,(H,27,28,29,30).
What are the key properties of 8-butyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine?
8-butyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine has a molecular weight of 410.49 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine is sourced from PubChem (CID 67943644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).