9-[(2-bromo-5-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine

C23H31BrN6O3 — CID 25221243

IUPAC9-[(2-bromo-5-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine
SMILESCCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3cc(OC)ccc3Br)c2n1
InChIInChI=1S/C23H31BrN6O3/c1-3-4-11-33-23-27-21(25-7-8-29-9-12-32-13-10-29)20-22(28-23)30(16-26-20)15-17-14-18(31-2)5-6-19(17)24/h5-6,14,16H,3-4,7-13,15H2,1-2H3,(H,25,27,28)
InChIKeyJMVQUQGPVGRHKL-UHFFFAOYSA-N
MW519.44 g/mol
LogP3.57
Rot. Bonds11

About 9-[(2-bromo-5-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine

9-[(2-bromo-5-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine (PubChem CID 25221243) has the molecular formula C23H31BrN6O3 and a molecular weight of 519.44 g/mol. Its IUPAC name is 9-[(2-bromo-5-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine.

Molecular Properties

Compound Name9-[(2-bromo-5-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine
PubChem CID25221243
Molecular FormulaC23H31BrN6O3
Molecular Weight519.44 g/mol
Exact Mass518.16
IUPAC Name9-[(2-bromo-5-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine
SMILESCCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3cc(OC)ccc3Br)c2n1
InChIInChI=1S/C23H31BrN6O3/c1-3-4-11-33-23-27-21(25-7-8-29-9-12-32-13-10-29)20-22(28-23)30(16-26-20)15-17-14-18(31-2)5-6-19(17)24/h5-6,14,16H,3-4,7-13,15H2,1-2H3,(H,25,27,28)
InChIKeyJMVQUQGPVGRHKL-UHFFFAOYSA-N
XLogP3.57
TPSA86.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(2-bromo-5-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine?
The IUPAC name of 9-[(2-bromo-5-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine (CID 25221243) is 9-[(2-bromo-5-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine.
What is the SMILES notation for 9-[(2-bromo-5-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine?
The canonical SMILES for 9-[(2-bromo-5-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine is CCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3cc(OC)ccc3Br)c2n1.
What is the InChIKey of 9-[(2-bromo-5-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine?
The InChIKey is JMVQUQGPVGRHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN6O3/c1-3-4-11-33-23-27-21(25-7-8-29-9-12-32-13-10-29)20-22(28-23)30(16-26-20)15-17-14-18(31-2)5-6-19(17)24/h5-6,14,16H,3-4,7-13,15H2,1-2H3,(H,25,27,28).
What are the key properties of 9-[(2-bromo-5-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine?
9-[(2-bromo-5-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine has a molecular weight of 519.44 g/mol, XLogP of 3.57, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-bromo-5-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine is sourced from PubChem (CID 25221243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).