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

C17H18FN5O3 — CID 162440960

IUPAC2-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]benzene-1,4-diol
SMILESOc1ccc(O)c(CNc2nc(F)nc3c2ncn3C2CCCCO2)c1
InChIInChI=1S/C17H18FN5O3/c18-17-21-15(19-8-10-7-11(24)4-5-12(10)25)14-16(22-17)23(9-20-14)13-3-1-2-6-26-13/h4-5,7,9,13,24-25H,1-3,6,8H2,(H,19,21,22)
InChIKeyIAGCMMQIHLEIIV-UHFFFAOYSA-N
MW359.36 g/mol
LogP2.69
Rot. Bonds4

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

2-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]benzene-1,4-diol (PubChem CID 162440960) has the molecular formula C17H18FN5O3 and a molecular weight of 359.36 g/mol. Its IUPAC name is 2-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]benzene-1,4-diol
PubChem CID162440960
Molecular FormulaC17H18FN5O3
Molecular Weight359.36 g/mol
Exact Mass359.14
IUPAC Name2-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]benzene-1,4-diol
SMILESOc1ccc(O)c(CNc2nc(F)nc3c2ncn3C2CCCCO2)c1
InChIInChI=1S/C17H18FN5O3/c18-17-21-15(19-8-10-7-11(24)4-5-12(10)25)14-16(22-17)23(9-20-14)13-3-1-2-6-26-13/h4-5,7,9,13,24-25H,1-3,6,8H2,(H,19,21,22)
InChIKeyIAGCMMQIHLEIIV-UHFFFAOYSA-N
XLogP2.69
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]benzene-1,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-5-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol
CID 162441132
2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine
CID 162441039
2-fluoro-9-(oxan-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]purin-6-amine
CID 162441159
5-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]-2-methoxyphenol
CID 162440956
2-fluoro-9-(oxan-2-yl)-N-[(2,3,6-trifluorophenyl)methyl]purin-6-amine
CID 162441138
4-[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]-3-methylphenol
CID 162440938
methyl 3-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]benzoate
CID 162440885
2-fluoro-N-[(4-fluorophenyl)methyl]-9-(oxetan-2-yl)purin-6-amine
CID 162441059
2-fluoro-N-(3-methylbut-3-enyl)-9-(oxepan-2-yl)purin-6-amine
CID 162440855
2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxolan-2-yl)purin-6-amine
CID 162441030
2,6-difluoro-9-(oxan-2-yl)purine
CID 155436461
N-[(3-bromophenyl)methyl]-2-fluoro-9-(oxetan-2-yl)purin-6-amine
CID 162441026

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]benzene-1,4-diol?
The IUPAC name of 2-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]benzene-1,4-diol (CID 162440960) is 2-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]benzene-1,4-diol.
What is the SMILES notation for 2-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]benzene-1,4-diol?
The canonical SMILES for 2-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]benzene-1,4-diol is Oc1ccc(O)c(CNc2nc(F)nc3c2ncn3C2CCCCO2)c1.
What is the InChIKey of 2-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]benzene-1,4-diol?
The InChIKey is IAGCMMQIHLEIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O3/c18-17-21-15(19-8-10-7-11(24)4-5-12(10)25)14-16(22-17)23(9-20-14)13-3-1-2-6-26-13/h4-5,7,9,13,24-25H,1-3,6,8H2,(H,19,21,22).
What are the key properties of 2-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]benzene-1,4-diol?
2-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]benzene-1,4-diol has a molecular weight of 359.36 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]benzene-1,4-diol is sourced from PubChem (CID 162440960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).