9-(4-bromobutyl)-N-(furan-2-ylmethyl)purin-6-amine

C14H16BrN5O — CID 53237267

IUPAC9-(4-bromobutyl)-N-(furan-2-ylmethyl)purin-6-amine
SMILESBrCCCCn1cnc2c(NCc3ccco3)ncnc21
InChIInChI=1S/C14H16BrN5O/c15-5-1-2-6-20-10-19-12-13(17-9-18-14(12)20)16-8-11-4-3-7-21-11/h3-4,7,9-10H,1-2,5-6,8H2,(H,16,17,18)
InChIKeyCLAPHJVQJPDHGA-UHFFFAOYSA-N
MW350.22 g/mol
LogP3.21
Rot. Bonds7

About 9-(4-bromobutyl)-N-(furan-2-ylmethyl)purin-6-amine

9-(4-bromobutyl)-N-(furan-2-ylmethyl)purin-6-amine (PubChem CID 53237267) has the molecular formula C14H16BrN5O and a molecular weight of 350.22 g/mol. Its IUPAC name is 9-(4-bromobutyl)-N-(furan-2-ylmethyl)purin-6-amine.

Molecular Properties

Compound Name9-(4-bromobutyl)-N-(furan-2-ylmethyl)purin-6-amine
PubChem CID53237267
Molecular FormulaC14H16BrN5O
Molecular Weight350.22 g/mol
Exact Mass349.05
IUPAC Name9-(4-bromobutyl)-N-(furan-2-ylmethyl)purin-6-amine
SMILESBrCCCCn1cnc2c(NCc3ccco3)ncnc21
InChIInChI=1S/C14H16BrN5O/c15-5-1-2-6-20-10-19-12-13(17-9-18-14(12)20)16-8-11-4-3-7-21-11/h3-4,7,9-10H,1-2,5-6,8H2,(H,16,17,18)
InChIKeyCLAPHJVQJPDHGA-UHFFFAOYSA-N
XLogP3.21
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4-bromobutyl)-N-(furan-2-ylmethyl)purin-6-amine?
The IUPAC name of 9-(4-bromobutyl)-N-(furan-2-ylmethyl)purin-6-amine (CID 53237267) is 9-(4-bromobutyl)-N-(furan-2-ylmethyl)purin-6-amine.
What is the SMILES notation for 9-(4-bromobutyl)-N-(furan-2-ylmethyl)purin-6-amine?
The canonical SMILES for 9-(4-bromobutyl)-N-(furan-2-ylmethyl)purin-6-amine is BrCCCCn1cnc2c(NCc3ccco3)ncnc21.
What is the InChIKey of 9-(4-bromobutyl)-N-(furan-2-ylmethyl)purin-6-amine?
The InChIKey is CLAPHJVQJPDHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5O/c15-5-1-2-6-20-10-19-12-13(17-9-18-14(12)20)16-8-11-4-3-7-21-11/h3-4,7,9-10H,1-2,5-6,8H2,(H,16,17,18).
What are the key properties of 9-(4-bromobutyl)-N-(furan-2-ylmethyl)purin-6-amine?
9-(4-bromobutyl)-N-(furan-2-ylmethyl)purin-6-amine has a molecular weight of 350.22 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromobutyl)-N-(furan-2-ylmethyl)purin-6-amine is sourced from PubChem (CID 53237267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).