4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol

C16H16ClN5O3 — CID 146574987

IUPAC4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol
SMILESOc1ccc(Nc2nc(Cl)nc3c2ncn3C2CCCCO2)c(O)c1
InChIInChI=1S/C16H16ClN5O3/c17-16-20-14(19-10-5-4-9(23)7-11(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)
InChIKeyPIGXOVYGJYWBMQ-UHFFFAOYSA-N
MW361.79 g/mol
LogP3.33
Rot. Bonds3

About 4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol

4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol (PubChem CID 146574987) has the molecular formula C16H16ClN5O3 and a molecular weight of 361.79 g/mol. Its IUPAC name is 4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol
PubChem CID146574987
Molecular FormulaC16H16ClN5O3
Molecular Weight361.79 g/mol
Exact Mass361.09
IUPAC Name4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol
SMILESOc1ccc(Nc2nc(Cl)nc3c2ncn3C2CCCCO2)c(O)c1
InChIInChI=1S/C16H16ClN5O3/c17-16-20-14(19-10-5-4-9(23)7-11(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)
InChIKeyPIGXOVYGJYWBMQ-UHFFFAOYSA-N
XLogP3.33
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 53.33
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

2-chloro-9-(oxan-2-yl)-N-(2,3,4-trifluorophenyl)purin-6-amine
CID 146574717
3-[[2-chloro-9-(oxolan-2-yl)purin-6-yl]amino]phenol
CID 146574627
2-[[2-bromo-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,4-diol
CID 146574908
2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574556
4-[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]-3-methylphenol
CID 162440938
2-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,2-diamine
CID 146575258
1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine
CID 59343091
6-(2,4-dihydroxyanilino)-9-(oxolan-2-yl)-1H-purin-2-one
CID 146575126
3-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,3-diamine
CID 146575151
2-chloro-N-(2-ethoxyphenyl)-9-(oxolan-2-yl)purin-6-amine
CID 146574952
6-N-(2-chlorophenyl)-9-(oxolan-2-yl)purine-2,6-diamine
CID 146574966
N-(2-chlorophenyl)-2-fluoro-9-(oxolan-2-yl)purin-6-amine
CID 146575044

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol?
The IUPAC name of 4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol (CID 146574987) is 4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol.
What is the SMILES notation for 4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol?
The canonical SMILES for 4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol is Oc1ccc(Nc2nc(Cl)nc3c2ncn3C2CCCCO2)c(O)c1.
What is the InChIKey of 4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol?
The InChIKey is PIGXOVYGJYWBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O3/c17-16-20-14(19-10-5-4-9(23)7-11(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 4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol?
4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol has a molecular weight of 361.79 g/mol, XLogP of 3.33, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol is sourced from PubChem (CID 146574987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).