7-benzyl-8-(cyclopentylamino)-3-methylpurine-2,6-dione

C18H21N5O2 — CID 936911

IUPAC7-benzyl-8-(cyclopentylamino)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NC1CCCC1)n2Cc1ccccc1
InChIInChI=1S/C18H21N5O2/c1-22-15-14(16(24)21-18(22)25)23(11-12-7-3-2-4-8-12)17(20-15)19-13-9-5-6-10-13/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,19,20)(H,21,24,25)
InChIKeyWEIQCNQDVSAIKV-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.83
Rot. Bonds4

About 7-benzyl-8-(cyclopentylamino)-3-methylpurine-2,6-dione

7-benzyl-8-(cyclopentylamino)-3-methylpurine-2,6-dione (PubChem CID 936911) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 7-benzyl-8-(cyclopentylamino)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-(cyclopentylamino)-3-methylpurine-2,6-dione
PubChem CID936911
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name7-benzyl-8-(cyclopentylamino)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NC1CCCC1)n2Cc1ccccc1
InChIInChI=1S/C18H21N5O2/c1-22-15-14(16(24)21-18(22)25)23(11-12-7-3-2-4-8-12)17(20-15)19-13-9-5-6-10-13/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,19,20)(H,21,24,25)
InChIKeyWEIQCNQDVSAIKV-UHFFFAOYSA-N
XLogP1.83
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-(cyclopentylamino)-3-methylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-(cyclopentylamino)-3-methylpurine-2,6-dione (CID 936911) is 7-benzyl-8-(cyclopentylamino)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-(cyclopentylamino)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-(cyclopentylamino)-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NC1CCCC1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-8-(cyclopentylamino)-3-methylpurine-2,6-dione?
The InChIKey is WEIQCNQDVSAIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-22-15-14(16(24)21-18(22)25)23(11-12-7-3-2-4-8-12)17(20-15)19-13-9-5-6-10-13/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,19,20)(H,21,24,25).
What are the key properties of 7-benzyl-8-(cyclopentylamino)-3-methylpurine-2,6-dione?
7-benzyl-8-(cyclopentylamino)-3-methylpurine-2,6-dione has a molecular weight of 339.40 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-(cyclopentylamino)-3-methylpurine-2,6-dione is sourced from PubChem (CID 936911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).