N-benzyl-9-heptylpurin-6-amine

C19H25N5 — CID 71371736

IUPACN-benzyl-9-heptylpurin-6-amine
SMILESCCCCCCCn1cnc2c(NCc3ccccc3)ncnc21
InChIInChI=1S/C19H25N5/c1-2-3-4-5-9-12-24-15-23-17-18(21-14-22-19(17)24)20-13-16-10-7-6-8-11-16/h6-8,10-11,14-15H,2-5,9,12-13H2,1H3,(H,20,21,22)
InChIKeySQRUSJUIUYALEO-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.41
Rot. Bonds9

About N-benzyl-9-heptylpurin-6-amine

N-benzyl-9-heptylpurin-6-amine (PubChem CID 71371736) has the molecular formula C19H25N5 and a molecular weight of 323.44 g/mol. Its IUPAC name is N-benzyl-9-heptylpurin-6-amine.

Molecular Properties

Compound NameN-benzyl-9-heptylpurin-6-amine
PubChem CID71371736
Molecular FormulaC19H25N5
Molecular Weight323.44 g/mol
Exact Mass323.21
IUPAC NameN-benzyl-9-heptylpurin-6-amine
SMILESCCCCCCCn1cnc2c(NCc3ccccc3)ncnc21
InChIInChI=1S/C19H25N5/c1-2-3-4-5-9-12-24-15-23-17-18(21-14-22-19(17)24)20-13-16-10-7-6-8-11-16/h6-8,10-11,14-15H,2-5,9,12-13H2,1H3,(H,20,21,22)
InChIKeySQRUSJUIUYALEO-UHFFFAOYSA-N
XLogP4.41
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-9-heptylpurin-6-amine?
The IUPAC name of N-benzyl-9-heptylpurin-6-amine (CID 71371736) is N-benzyl-9-heptylpurin-6-amine.
What is the SMILES notation for N-benzyl-9-heptylpurin-6-amine?
The canonical SMILES for N-benzyl-9-heptylpurin-6-amine is CCCCCCCn1cnc2c(NCc3ccccc3)ncnc21.
What is the InChIKey of N-benzyl-9-heptylpurin-6-amine?
The InChIKey is SQRUSJUIUYALEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5/c1-2-3-4-5-9-12-24-15-23-17-18(21-14-22-19(17)24)20-13-16-10-7-6-8-11-16/h6-8,10-11,14-15H,2-5,9,12-13H2,1H3,(H,20,21,22).
What are the key properties of N-benzyl-9-heptylpurin-6-amine?
N-benzyl-9-heptylpurin-6-amine has a molecular weight of 323.44 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9-heptylpurin-6-amine is sourced from PubChem (CID 71371736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).