4-(6-pyrrol-1-ylpurin-9-yl)butan-1-amine chloride

C13H16ClN6- — CID 53232581

IUPAC4-(6-pyrrol-1-ylpurin-9-yl)butan-1-amine chloride
SMILESNCCCCn1cnc2c(-n3cccc3)ncnc21.[Cl-]
InChIInChI=1S/C13H16N6.ClH/c14-5-1-2-8-19-10-17-11-12(15-9-16-13(11)19)18-6-3-4-7-18;/h3-4,6-7,9-10H,1-2,5,8,14H2;1H/p-1
InChIKeyFPAXOSVZDBRDCT-UHFFFAOYSA-M
MW291.77 g/mol
LogP-1.64
Rot. Bonds5

About 4-(6-pyrrol-1-ylpurin-9-yl)butan-1-amine chloride

4-(6-pyrrol-1-ylpurin-9-yl)butan-1-amine chloride (PubChem CID 53232581) has the molecular formula C13H16ClN6- and a molecular weight of 291.77 g/mol. Its IUPAC name is 4-(6-pyrrol-1-ylpurin-9-yl)butan-1-amine chloride.

Molecular Properties

Compound Name4-(6-pyrrol-1-ylpurin-9-yl)butan-1-amine chloride
PubChem CID53232581
Molecular FormulaC13H16ClN6-
Molecular Weight291.77 g/mol
Exact Mass291.11
IUPAC Name4-(6-pyrrol-1-ylpurin-9-yl)butan-1-amine chloride
SMILESNCCCCn1cnc2c(-n3cccc3)ncnc21.[Cl-]
InChIInChI=1S/C13H16N6.ClH/c14-5-1-2-8-19-10-17-11-12(15-9-16-13(11)19)18-6-3-4-7-18;/h3-4,6-7,9-10H,1-2,5,8,14H2;1H/p-1
InChIKeyFPAXOSVZDBRDCT-UHFFFAOYSA-M
XLogP-1.64
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.77
LogP ≤ 5-1.64
H-Bond Donors ≤ 51
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 4-(6-pyrrol-1-ylpurin-9-yl)butan-1-amine chloride?
The IUPAC name of 4-(6-pyrrol-1-ylpurin-9-yl)butan-1-amine chloride (CID 53232581) is 4-(6-pyrrol-1-ylpurin-9-yl)butan-1-amine chloride.
What is the SMILES notation for 4-(6-pyrrol-1-ylpurin-9-yl)butan-1-amine chloride?
The canonical SMILES for 4-(6-pyrrol-1-ylpurin-9-yl)butan-1-amine chloride is NCCCCn1cnc2c(-n3cccc3)ncnc21.[Cl-].
What is the InChIKey of 4-(6-pyrrol-1-ylpurin-9-yl)butan-1-amine chloride?
The InChIKey is FPAXOSVZDBRDCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16N6.ClH/c14-5-1-2-8-19-10-17-11-12(15-9-16-13(11)19)18-6-3-4-7-18;/h3-4,6-7,9-10H,1-2,5,8,14H2;1H/p-1.
What are the key properties of 4-(6-pyrrol-1-ylpurin-9-yl)butan-1-amine chloride?
4-(6-pyrrol-1-ylpurin-9-yl)butan-1-amine chloride has a molecular weight of 291.77 g/mol, XLogP of -1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-pyrrol-1-ylpurin-9-yl)butan-1-amine chloride is sourced from PubChem (CID 53232581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).