8-bromo-9-ethyl-2-(3-phenylpropoxy)purin-6-amine

C16H18BrN5O — CID 18440482

IUPAC8-bromo-9-ethyl-2-(3-phenylpropoxy)purin-6-amine
SMILESCCn1c(Br)nc2c(N)nc(OCCCc3ccccc3)nc21
InChIInChI=1S/C16H18BrN5O/c1-2-22-14-12(19-15(22)17)13(18)20-16(21-14)23-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H2,18,20,21)
InChIKeyDKLAGOUAAFSCBF-UHFFFAOYSA-N
MW376.26 g/mol
LogP3.20
Rot. Bonds6

About 8-bromo-9-ethyl-2-(3-phenylpropoxy)purin-6-amine

8-bromo-9-ethyl-2-(3-phenylpropoxy)purin-6-amine (PubChem CID 18440482) has the molecular formula C16H18BrN5O and a molecular weight of 376.26 g/mol. Its IUPAC name is 8-bromo-9-ethyl-2-(3-phenylpropoxy)purin-6-amine.

Molecular Properties

Compound Name8-bromo-9-ethyl-2-(3-phenylpropoxy)purin-6-amine
PubChem CID18440482
Molecular FormulaC16H18BrN5O
Molecular Weight376.26 g/mol
Exact Mass375.07
IUPAC Name8-bromo-9-ethyl-2-(3-phenylpropoxy)purin-6-amine
SMILESCCn1c(Br)nc2c(N)nc(OCCCc3ccccc3)nc21
InChIInChI=1S/C16H18BrN5O/c1-2-22-14-12(19-15(22)17)13(18)20-16(21-14)23-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H2,18,20,21)
InChIKeyDKLAGOUAAFSCBF-UHFFFAOYSA-N
XLogP3.20
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 53.20
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 8-bromo-9-ethyl-2-(3-phenylpropoxy)purin-6-amine?
The IUPAC name of 8-bromo-9-ethyl-2-(3-phenylpropoxy)purin-6-amine (CID 18440482) is 8-bromo-9-ethyl-2-(3-phenylpropoxy)purin-6-amine.
What is the SMILES notation for 8-bromo-9-ethyl-2-(3-phenylpropoxy)purin-6-amine?
The canonical SMILES for 8-bromo-9-ethyl-2-(3-phenylpropoxy)purin-6-amine is CCn1c(Br)nc2c(N)nc(OCCCc3ccccc3)nc21.
What is the InChIKey of 8-bromo-9-ethyl-2-(3-phenylpropoxy)purin-6-amine?
The InChIKey is DKLAGOUAAFSCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O/c1-2-22-14-12(19-15(22)17)13(18)20-16(21-14)23-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H2,18,20,21).
What are the key properties of 8-bromo-9-ethyl-2-(3-phenylpropoxy)purin-6-amine?
8-bromo-9-ethyl-2-(3-phenylpropoxy)purin-6-amine has a molecular weight of 376.26 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-9-ethyl-2-(3-phenylpropoxy)purin-6-amine is sourced from PubChem (CID 18440482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).