8-bromo-2-N-butyl-9-(pyrazin-2-ylmethyl)purine-2,6-diamine

C14H17BrN8 — CID 11610524

IUPAC8-bromo-2-N-butyl-9-(pyrazin-2-ylmethyl)purine-2,6-diamine
SMILESCCCCNc1nc(N)c2nc(Br)n(Cc3cnccn3)c2n1
InChIInChI=1S/C14H17BrN8/c1-2-3-4-19-14-21-11(16)10-12(22-14)23(13(15)20-10)8-9-7-17-5-6-18-9/h5-7H,2-4,8H2,1H3,(H3,16,19,21,22)
InChIKeySDOMTFDCIXUFPX-UHFFFAOYSA-N
MW377.25 g/mol
LogP2.22
Rot. Bonds6

About 8-bromo-2-N-butyl-9-(pyrazin-2-ylmethyl)purine-2,6-diamine

8-bromo-2-N-butyl-9-(pyrazin-2-ylmethyl)purine-2,6-diamine (PubChem CID 11610524) has the molecular formula C14H17BrN8 and a molecular weight of 377.25 g/mol. Its IUPAC name is 8-bromo-2-N-butyl-9-(pyrazin-2-ylmethyl)purine-2,6-diamine.

Molecular Properties

Compound Name8-bromo-2-N-butyl-9-(pyrazin-2-ylmethyl)purine-2,6-diamine
PubChem CID11610524
Molecular FormulaC14H17BrN8
Molecular Weight377.25 g/mol
Exact Mass376.08
IUPAC Name8-bromo-2-N-butyl-9-(pyrazin-2-ylmethyl)purine-2,6-diamine
SMILESCCCCNc1nc(N)c2nc(Br)n(Cc3cnccn3)c2n1
InChIInChI=1S/C14H17BrN8/c1-2-3-4-19-14-21-11(16)10-12(22-14)23(13(15)20-10)8-9-7-17-5-6-18-9/h5-7H,2-4,8H2,1H3,(H3,16,19,21,22)
InChIKeySDOMTFDCIXUFPX-UHFFFAOYSA-N
XLogP2.22
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 8-bromo-2-N-butyl-9-(pyrazin-2-ylmethyl)purine-2,6-diamine?
The IUPAC name of 8-bromo-2-N-butyl-9-(pyrazin-2-ylmethyl)purine-2,6-diamine (CID 11610524) is 8-bromo-2-N-butyl-9-(pyrazin-2-ylmethyl)purine-2,6-diamine.
What is the SMILES notation for 8-bromo-2-N-butyl-9-(pyrazin-2-ylmethyl)purine-2,6-diamine?
The canonical SMILES for 8-bromo-2-N-butyl-9-(pyrazin-2-ylmethyl)purine-2,6-diamine is CCCCNc1nc(N)c2nc(Br)n(Cc3cnccn3)c2n1.
What is the InChIKey of 8-bromo-2-N-butyl-9-(pyrazin-2-ylmethyl)purine-2,6-diamine?
The InChIKey is SDOMTFDCIXUFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN8/c1-2-3-4-19-14-21-11(16)10-12(22-14)23(13(15)20-10)8-9-7-17-5-6-18-9/h5-7H,2-4,8H2,1H3,(H3,16,19,21,22).
What are the key properties of 8-bromo-2-N-butyl-9-(pyrazin-2-ylmethyl)purine-2,6-diamine?
8-bromo-2-N-butyl-9-(pyrazin-2-ylmethyl)purine-2,6-diamine has a molecular weight of 377.25 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-N-butyl-9-(pyrazin-2-ylmethyl)purine-2,6-diamine is sourced from PubChem (CID 11610524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).