5-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]-2-methoxyphenol

C19H22FN5O3 — CID 162440956

IUPAC5-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]-2-methoxyphenol
SMILESCOc1ccc(CNc2nc(F)nc3c2ncn3C2CCCCCO2)cc1O
InChIInChI=1S/C19H22FN5O3/c1-27-14-7-6-12(9-13(14)26)10-21-17-16-18(24-19(20)23-17)25(11-22-16)15-5-3-2-4-8-28-15/h6-7,9,11,15,26H,2-5,8,10H2,1H3,(H,21,23,24)
InChIKeyXMRUNYATHMKMMC-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.38
Rot. Bonds5

About 5-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]-2-methoxyphenol

5-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]-2-methoxyphenol (PubChem CID 162440956) has the molecular formula C19H22FN5O3 and a molecular weight of 387.42 g/mol. Its IUPAC name is 5-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]-2-methoxyphenol
PubChem CID162440956
Molecular FormulaC19H22FN5O3
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC Name5-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]-2-methoxyphenol
SMILESCOc1ccc(CNc2nc(F)nc3c2ncn3C2CCCCCO2)cc1O
InChIInChI=1S/C19H22FN5O3/c1-27-14-7-6-12(9-13(14)26)10-21-17-16-18(24-19(20)23-17)25(11-22-16)15-5-3-2-4-8-28-15/h6-7,9,11,15,26H,2-5,8,10H2,1H3,(H,21,23,24)
InChIKeyXMRUNYATHMKMMC-UHFFFAOYSA-N
XLogP3.38
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]-2-methoxyphenol with MolForge

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Related Compounds

2-chloro-5-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol
CID 162441132
methyl 3-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]benzoate
CID 162440885
2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxolan-2-yl)purin-6-amine
CID 162441030
2-fluoro-9-(oxan-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]purin-6-amine
CID 162441159
2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxetan-2-yl)purin-6-amine
CID 162441151
2-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]benzene-1,4-diol
CID 162440960
2-fluoro-N-[(3-methoxyfuran-2-yl)methyl]-9-(oxolan-2-yl)purin-6-amine
CID 162440952
2-fluoro-N-[(4-fluorophenyl)methyl]-9-(oxetan-2-yl)purin-6-amine
CID 162441059
5-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol
CID 146574566
N-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine
CID 162440937
2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine
CID 162441039
2-fluoro-9-(oxan-2-yl)-N-[(2,3,6-trifluorophenyl)methyl]purin-6-amine
CID 162441138

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]-2-methoxyphenol?
The IUPAC name of 5-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]-2-methoxyphenol (CID 162440956) is 5-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]-2-methoxyphenol.
What is the SMILES notation for 5-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]-2-methoxyphenol?
The canonical SMILES for 5-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]-2-methoxyphenol is COc1ccc(CNc2nc(F)nc3c2ncn3C2CCCCCO2)cc1O.
What is the InChIKey of 5-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]-2-methoxyphenol?
The InChIKey is XMRUNYATHMKMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3/c1-27-14-7-6-12(9-13(14)26)10-21-17-16-18(24-19(20)23-17)25(11-22-16)15-5-3-2-4-8-28-15/h6-7,9,11,15,26H,2-5,8,10H2,1H3,(H,21,23,24).
What are the key properties of 5-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]-2-methoxyphenol?
5-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]-2-methoxyphenol has a molecular weight of 387.42 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]-2-methoxyphenol is sourced from PubChem (CID 162440956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).