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

C31H32N8 — CID 67911496

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

1-(cyclopropylmethyl)-8-ethyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine (PubChem CID 67911496) has the molecular formula C31H32N8 and a molecular weight of 516.65 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-8-ethyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-8-ethyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine
• PubChem CID: 67911496
• Molecular Formula: C31H32N8
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.27
• IUPAC Name: 1-(cyclopropylmethyl)-8-ethyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine
• SMILES: CCC1N=C2C(=CN(CC3CC3)CN2c2ccccc2)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C31H32N8/c1-2-29-32-31-28(20-37(18-22-12-13-22)21-39(31)25-8-4-3-5-9-25)38(29)19-23-14-16-24(17-15-23)26-10-6-7-11-27(26)30-33-35-36-34-30/h3-11,14-17,20,22,29H,2,12-13,18-19,21H2,1H3,(H,33,34,35,36)
• InChIKey: JPNAEKKQIJHCLF-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 76.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-8-ethyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine?

The IUPAC name of 1-(cyclopropylmethyl)-8-ethyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine (CID 67911496) is 1-(cyclopropylmethyl)-8-ethyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine.

What is the SMILES notation for 1-(cyclopropylmethyl)-8-ethyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine?

The canonical SMILES for 1-(cyclopropylmethyl)-8-ethyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine is CCC1N=C2C(=CN(CC3CC3)CN2c2ccccc2)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 1-(cyclopropylmethyl)-8-ethyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine?

The InChIKey is JPNAEKKQIJHCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8/c1-2-29-32-31-28(20-37(18-22-12-13-22)21-39(31)25-8-4-3-5-9-25)38(29)19-23-14-16-24(17-15-23)26-10-6-7-11-27(26)30-33-35-36-34-30/h3-11,14-17,20,22,29H,2,12-13,18-19,21H2,1H3,(H,33,34,35,36).

What are the key properties of 1-(cyclopropylmethyl)-8-ethyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine?

1-(cyclopropylmethyl)-8-ethyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine has a molecular weight of 516.65 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-8-ethyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine is sourced from PubChem (CID 67911496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).