2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxolan-2-yl)purin-6-amine

C17H18BrN5O3 — CID 146574819

IUPAC2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxolan-2-yl)purin-6-amine
SMILESCOc1ccc(OC)c(Nc2nc(Br)nc3c2ncn3C2CCCO2)c1
InChIInChI=1S/C17H18BrN5O3/c1-24-10-5-6-12(25-2)11(8-10)20-15-14-16(22-17(18)21-15)23(9-19-14)13-4-3-7-26-13/h5-6,8-9,13H,3-4,7H2,1-2H3,(H,20,21,22)
InChIKeyJGVJSXDCVHEDGX-UHFFFAOYSA-N
MW420.27 g/mol
LogP3.66
Rot. Bonds5

About 2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxolan-2-yl)purin-6-amine

2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxolan-2-yl)purin-6-amine (PubChem CID 146574819) has the molecular formula C17H18BrN5O3 and a molecular weight of 420.27 g/mol. Its IUPAC name is 2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxolan-2-yl)purin-6-amine.

Molecular Properties

Compound Name2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxolan-2-yl)purin-6-amine
PubChem CID146574819
Molecular FormulaC17H18BrN5O3
Molecular Weight420.27 g/mol
Exact Mass419.06
IUPAC Name2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxolan-2-yl)purin-6-amine
SMILESCOc1ccc(OC)c(Nc2nc(Br)nc3c2ncn3C2CCCO2)c1
InChIInChI=1S/C17H18BrN5O3/c1-24-10-5-6-12(25-2)11(8-10)20-15-14-16(22-17(18)21-15)23(9-19-14)13-4-3-7-26-13/h5-6,8-9,13H,3-4,7H2,1-2H3,(H,20,21,22)
InChIKeyJGVJSXDCVHEDGX-UHFFFAOYSA-N
XLogP3.66
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574775
6-N-(2,5-dimethoxyphenyl)-9-(oxolan-2-yl)purine-2,6-diamine
CID 146575033
N-(2,5-dimethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 146575045
2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574607
2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574556
2-[[2-fluoro-9-(oxolan-2-yl)purin-6-yl]amino]-4-methoxyphenol
CID 146575052
2-fluoro-9-(oxolan-2-yl)-N-(2,3,5-trimethoxyphenyl)purin-6-amine
CID 162441190
N-(2-bromo-3-methoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 146575136
2-bromo-N-(2,3-dichlorophenyl)-9-(oxolan-2-yl)purin-6-amine
CID 146574899
2-bromo-N-(4-chlorophenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574830
N-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine
CID 162440937
N-(2-chloro-3-methoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine
CID 146575313

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxolan-2-yl)purin-6-amine?
The IUPAC name of 2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxolan-2-yl)purin-6-amine (CID 146574819) is 2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxolan-2-yl)purin-6-amine.
What is the SMILES notation for 2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxolan-2-yl)purin-6-amine?
The canonical SMILES for 2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxolan-2-yl)purin-6-amine is COc1ccc(OC)c(Nc2nc(Br)nc3c2ncn3C2CCCO2)c1.
What is the InChIKey of 2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxolan-2-yl)purin-6-amine?
The InChIKey is JGVJSXDCVHEDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O3/c1-24-10-5-6-12(25-2)11(8-10)20-15-14-16(22-17(18)21-15)23(9-19-14)13-4-3-7-26-13/h5-6,8-9,13H,3-4,7H2,1-2H3,(H,20,21,22).
What are the key properties of 2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxolan-2-yl)purin-6-amine?
2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxolan-2-yl)purin-6-amine has a molecular weight of 420.27 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxolan-2-yl)purin-6-amine is sourced from PubChem (CID 146574819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).