9-benzyl-2-N-butyl-8-(5-methoxy-3-pyridinyl)purine-2,6-diamine

C22H25N7O — CID 138700814

IUPAC9-benzyl-2-N-butyl-8-(5-methoxy-3-pyridinyl)purine-2,6-diamine
SMILESCCCCNc1nc(N)c2nc(-c3cncc(OC)c3)n(Cc3ccccc3)c2n1
InChIInChI=1S/C22H25N7O/c1-3-4-10-25-22-27-19(23)18-21(28-22)29(14-15-8-6-5-7-9-15)20(26-18)16-11-17(30-2)13-24-12-16/h5-9,11-13H,3-4,10,14H2,1-2H3,(H3,23,25,27,28)
InChIKeyDCGPEOUYCAIZAL-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.74
Rot. Bonds8

About 9-benzyl-2-N-butyl-8-(5-methoxy-3-pyridinyl)purine-2,6-diamine

9-benzyl-2-N-butyl-8-(5-methoxy-3-pyridinyl)purine-2,6-diamine (PubChem CID 138700814) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 9-benzyl-2-N-butyl-8-(5-methoxy-3-pyridinyl)purine-2,6-diamine.

Molecular Properties

Compound Name9-benzyl-2-N-butyl-8-(5-methoxy-3-pyridinyl)purine-2,6-diamine
PubChem CID138700814
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name9-benzyl-2-N-butyl-8-(5-methoxy-3-pyridinyl)purine-2,6-diamine
SMILESCCCCNc1nc(N)c2nc(-c3cncc(OC)c3)n(Cc3ccccc3)c2n1
InChIInChI=1S/C22H25N7O/c1-3-4-10-25-22-27-19(23)18-21(28-22)29(14-15-8-6-5-7-9-15)20(26-18)16-11-17(30-2)13-24-12-16/h5-9,11-13H,3-4,10,14H2,1-2H3,(H3,23,25,27,28)
InChIKeyDCGPEOUYCAIZAL-UHFFFAOYSA-N
XLogP3.74
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.74
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 9-benzyl-2-N-butyl-8-(5-methoxy-3-pyridinyl)purine-2,6-diamine?
The IUPAC name of 9-benzyl-2-N-butyl-8-(5-methoxy-3-pyridinyl)purine-2,6-diamine (CID 138700814) is 9-benzyl-2-N-butyl-8-(5-methoxy-3-pyridinyl)purine-2,6-diamine.
What is the SMILES notation for 9-benzyl-2-N-butyl-8-(5-methoxy-3-pyridinyl)purine-2,6-diamine?
The canonical SMILES for 9-benzyl-2-N-butyl-8-(5-methoxy-3-pyridinyl)purine-2,6-diamine is CCCCNc1nc(N)c2nc(-c3cncc(OC)c3)n(Cc3ccccc3)c2n1.
What is the InChIKey of 9-benzyl-2-N-butyl-8-(5-methoxy-3-pyridinyl)purine-2,6-diamine?
The InChIKey is DCGPEOUYCAIZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c1-3-4-10-25-22-27-19(23)18-21(28-22)29(14-15-8-6-5-7-9-15)20(26-18)16-11-17(30-2)13-24-12-16/h5-9,11-13H,3-4,10,14H2,1-2H3,(H3,23,25,27,28).
What are the key properties of 9-benzyl-2-N-butyl-8-(5-methoxy-3-pyridinyl)purine-2,6-diamine?
9-benzyl-2-N-butyl-8-(5-methoxy-3-pyridinyl)purine-2,6-diamine has a molecular weight of 403.49 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-N-butyl-8-(5-methoxy-3-pyridinyl)purine-2,6-diamine is sourced from PubChem (CID 138700814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).