9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine

C17H21BrN6 — CID 18332813

IUPAC9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine
SMILESCCCCCNc1nc(N)c2nc(Br)n(Cc3ccccc3)c2n1
InChIInChI=1S/C17H21BrN6/c1-2-3-7-10-20-17-22-14(19)13-15(23-17)24(16(18)21-13)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3,(H3,19,20,22,23)
InChIKeyPGCKOUKOVMTWDV-UHFFFAOYSA-N
MW389.30 g/mol
LogP3.82
Rot. Bonds7

About 9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine

9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine (PubChem CID 18332813) has the molecular formula C17H21BrN6 and a molecular weight of 389.30 g/mol. Its IUPAC name is 9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine.

Molecular Properties

Compound Name9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine
PubChem CID18332813
Molecular FormulaC17H21BrN6
Molecular Weight389.30 g/mol
Exact Mass388.10
IUPAC Name9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine
SMILESCCCCCNc1nc(N)c2nc(Br)n(Cc3ccccc3)c2n1
InChIInChI=1S/C17H21BrN6/c1-2-3-7-10-20-17-22-14(19)13-15(23-17)24(16(18)21-13)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3,(H3,19,20,22,23)
InChIKeyPGCKOUKOVMTWDV-UHFFFAOYSA-N
XLogP3.82
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 53.82
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 9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine?
The IUPAC name of 9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine (CID 18332813) is 9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine.
What is the SMILES notation for 9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine?
The canonical SMILES for 9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine is CCCCCNc1nc(N)c2nc(Br)n(Cc3ccccc3)c2n1.
What is the InChIKey of 9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine?
The InChIKey is PGCKOUKOVMTWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN6/c1-2-3-7-10-20-17-22-14(19)13-15(23-17)24(16(18)21-13)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3,(H3,19,20,22,23).
What are the key properties of 9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine?
9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine has a molecular weight of 389.30 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine is sourced from PubChem (CID 18332813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).