N-(3-imidazol-1-ylpropyl)-7H-purin-6-amine

C11H13N7 — CID 4639586

IUPACN-(3-imidazol-1-ylpropyl)-7H-purin-6-amine
SMILESc1cn(CCCNc2ncnc3nc[nH]c23)cn1
InChIInChI=1S/C11H13N7/c1(4-18-5-3-12-8-18)2-13-10-9-11(15-6-14-9)17-7-16-10/h3,5-8H,1-2,4H2,(H2,13,14,15,16,17)
InChIKeyYRKNUEQFXHPPDI-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.05
Rot. Bonds5

About N-(3-imidazol-1-ylpropyl)-7H-purin-6-amine

N-(3-imidazol-1-ylpropyl)-7H-purin-6-amine (PubChem CID 4639586) has the molecular formula C11H13N7 and a molecular weight of 243.27 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-7H-purin-6-amine.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-7H-purin-6-amine
PubChem CID4639586
Molecular FormulaC11H13N7
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC NameN-(3-imidazol-1-ylpropyl)-7H-purin-6-amine
SMILESc1cn(CCCNc2ncnc3nc[nH]c23)cn1
InChIInChI=1S/C11H13N7/c1(4-18-5-3-12-8-18)2-13-10-9-11(15-6-14-9)17-7-16-10/h3,5-8H,1-2,4H2,(H2,13,14,15,16,17)
InChIKeyYRKNUEQFXHPPDI-UHFFFAOYSA-N
XLogP1.05
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-imidazol-1-ylpropyl)-7H-purin-6-amine?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-7H-purin-6-amine (CID 4639586) is N-(3-imidazol-1-ylpropyl)-7H-purin-6-amine.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-7H-purin-6-amine?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-7H-purin-6-amine is c1cn(CCCNc2ncnc3nc[nH]c23)cn1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-7H-purin-6-amine?
The InChIKey is YRKNUEQFXHPPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N7/c1(4-18-5-3-12-8-18)2-13-10-9-11(15-6-14-9)17-7-16-10/h3,5-8H,1-2,4H2,(H2,13,14,15,16,17).
What are the key properties of N-(3-imidazol-1-ylpropyl)-7H-purin-6-amine?
N-(3-imidazol-1-ylpropyl)-7H-purin-6-amine has a molecular weight of 243.27 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-7H-purin-6-amine is sourced from PubChem (CID 4639586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).