2-[[2-bromo-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,4-diol

C16H16BrN5O3 — CID 146574908

IUPAC2-[[2-bromo-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,4-diol
SMILESOc1ccc(O)c(Nc2nc(Br)nc3c2ncn3C2CCCCO2)c1
InChIInChI=1S/C16H16BrN5O3/c17-16-20-14(19-10-7-9(23)4-5-11(10)24)13-15(21-16)22(8-18-13)12-3-1-2-6-25-12/h4-5,7-8,12,23-24H,1-3,6H2,(H,19,20,21)
InChIKeySLNIKMLKDXWSNS-UHFFFAOYSA-N
MW406.24 g/mol
LogP3.44
Rot. Bonds3

About 2-[[2-bromo-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,4-diol

2-[[2-bromo-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,4-diol (PubChem CID 146574908) has the molecular formula C16H16BrN5O3 and a molecular weight of 406.24 g/mol. Its IUPAC name is 2-[[2-bromo-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,4-diol.

Molecular Properties

Compound Name2-[[2-bromo-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,4-diol
PubChem CID146574908
Molecular FormulaC16H16BrN5O3
Molecular Weight406.24 g/mol
Exact Mass405.04
IUPAC Name2-[[2-bromo-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,4-diol
SMILESOc1ccc(O)c(Nc2nc(Br)nc3c2ncn3C2CCCCO2)c1
InChIInChI=1S/C16H16BrN5O3/c17-16-20-14(19-10-7-9(23)4-5-11(10)24)13-15(21-16)22(8-18-13)12-3-1-2-6-25-12/h4-5,7-8,12,23-24H,1-3,6H2,(H,19,20,21)
InChIKeySLNIKMLKDXWSNS-UHFFFAOYSA-N
XLogP3.44
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol
CID 146574987
2-bromo-N-(4-chlorophenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574830
2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574775
2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574607
4-[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]-3-methylphenol
CID 162440938
2-bromo-N-(2,3-dichlorophenyl)-9-(oxolan-2-yl)purin-6-amine
CID 146574899
2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxolan-2-yl)purin-6-amine
CID 146574819
2-[[2-fluoro-9-(oxolan-2-yl)purin-6-yl]amino]-4-methoxyphenol
CID 146575052
2-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]benzene-1,4-diol
CID 162440960
6-N-(2-bromophenyl)-9-(oxolan-2-yl)purine-2,6-diamine
CID 146574948
3-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol
CID 146574778
3-[[2-chloro-9-(oxolan-2-yl)purin-6-yl]amino]phenol
CID 146574627

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,4-diol?
The IUPAC name of 2-[[2-bromo-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,4-diol (CID 146574908) is 2-[[2-bromo-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,4-diol.
What is the SMILES notation for 2-[[2-bromo-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,4-diol?
The canonical SMILES for 2-[[2-bromo-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,4-diol is Oc1ccc(O)c(Nc2nc(Br)nc3c2ncn3C2CCCCO2)c1.
What is the InChIKey of 2-[[2-bromo-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,4-diol?
The InChIKey is SLNIKMLKDXWSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O3/c17-16-20-14(19-10-7-9(23)4-5-11(10)24)13-15(21-16)22(8-18-13)12-3-1-2-6-25-12/h4-5,7-8,12,23-24H,1-3,6H2,(H,19,20,21).
What are the key properties of 2-[[2-bromo-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,4-diol?
2-[[2-bromo-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,4-diol has a molecular weight of 406.24 g/mol, XLogP of 3.44, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,4-diol is sourced from PubChem (CID 146574908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).