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

C34H38N8 — CID 67911867

IUPAC1-(cyclopropylmethyl)-8-pentyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine
SMILESCCCCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CN(CC1CC1)CN2c1ccccc1
InChIInChI=1S/C34H38N8/c1-2-3-5-14-32-35-34-31(23-40(21-25-15-16-25)24-42(34)28-10-6-4-7-11-28)41(32)22-26-17-19-27(20-18-26)29-12-8-9-13-30(29)33-36-38-39-37-33/h4,6-13,17-20,25H,2-3,5,14-16,21-24H2,1H3,(H,36,37,38,39)
InChIKeyNHWADSHERHZXJK-UHFFFAOYSA-N
MW558.73 g/mol
LogP6.83
Rot. Bonds11

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

1-(cyclopropylmethyl)-8-pentyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine (PubChem CID 67911867) has the molecular formula C34H38N8 and a molecular weight of 558.73 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-8-pentyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-8-pentyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine
PubChem CID67911867
Molecular FormulaC34H38N8
Molecular Weight558.73 g/mol
Exact Mass558.32
IUPAC Name1-(cyclopropylmethyl)-8-pentyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine
SMILESCCCCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CN(CC1CC1)CN2c1ccccc1
InChIInChI=1S/C34H38N8/c1-2-3-5-14-32-35-34-31(23-40(21-25-15-16-25)24-42(34)28-10-6-4-7-11-28)41(32)22-26-17-19-27(20-18-26)29-12-8-9-13-30(29)33-36-38-39-37-33/h4,6-13,17-20,25H,2-3,5,14-16,21-24H2,1H3,(H,36,37,38,39)
InChIKeyNHWADSHERHZXJK-UHFFFAOYSA-N
XLogP6.83
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
3-(cyclopropylmethyl)-8-pentyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54130686
3-(cyclopropylmethyl)-1-methyl-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54210835
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
1-(cyclopropylmethyl)-8-pentyl-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911564
1-(cyclopropylmethyl)-3-(1-methoxyethyl)-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911507
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
2-[1-methyl-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,6-dihydro-2H-purin-1-ium-1-yl]ethanol
CID 88503469
5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903608
5-[2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903551
5-[2-[4-[(2,5-dibutyl-4-chloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;ethane
CID 145006110
8-pentyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54039570

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-8-pentyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine?
The IUPAC name of 1-(cyclopropylmethyl)-8-pentyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine (CID 67911867) is 1-(cyclopropylmethyl)-8-pentyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine.
What is the SMILES notation for 1-(cyclopropylmethyl)-8-pentyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine?
The canonical SMILES for 1-(cyclopropylmethyl)-8-pentyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine is CCCCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CN(CC1CC1)CN2c1ccccc1.
What is the InChIKey of 1-(cyclopropylmethyl)-8-pentyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine?
The InChIKey is NHWADSHERHZXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8/c1-2-3-5-14-32-35-34-31(23-40(21-25-15-16-25)24-42(34)28-10-6-4-7-11-28)41(32)22-26-17-19-27(20-18-26)29-12-8-9-13-30(29)33-36-38-39-37-33/h4,6-13,17-20,25H,2-3,5,14-16,21-24H2,1H3,(H,36,37,38,39).
What are the key properties of 1-(cyclopropylmethyl)-8-pentyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine?
1-(cyclopropylmethyl)-8-pentyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine has a molecular weight of 558.73 g/mol, XLogP of 6.83, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-8-pentyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine is sourced from PubChem (CID 67911867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).