4-[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]-3-methylphenol

C17H18FN5O2 — CID 162440938

IUPAC4-[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]-3-methylphenol
SMILESCc1cc(O)ccc1Nc1nc(F)nc2c1ncn2C1CCCCO1
InChIInChI=1S/C17H18FN5O2/c1-10-8-11(24)5-6-12(10)20-15-14-16(22-17(18)21-15)23(9-19-14)13-4-2-3-7-25-13/h5-6,8-9,13,24H,2-4,7H2,1H3,(H,20,21,22)
InChIKeyMQFLNRYLUWPGMG-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.42
Rot. Bonds3

About 4-[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]-3-methylphenol

4-[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]-3-methylphenol (PubChem CID 162440938) has the molecular formula C17H18FN5O2 and a molecular weight of 343.36 g/mol. Its IUPAC name is 4-[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]-3-methylphenol.

Molecular Properties

Compound Name4-[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]-3-methylphenol
PubChem CID162440938
Molecular FormulaC17H18FN5O2
Molecular Weight343.36 g/mol
Exact Mass343.14
IUPAC Name4-[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]-3-methylphenol
SMILESCc1cc(O)ccc1Nc1nc(F)nc2c1ncn2C1CCCCO1
InChIInChI=1S/C17H18FN5O2/c1-10-8-11(24)5-6-12(10)20-15-14-16(22-17(18)21-15)23(9-19-14)13-4-2-3-7-25-13/h5-6,8-9,13,24H,2-4,7H2,1H3,(H,20,21,22)
InChIKeyMQFLNRYLUWPGMG-UHFFFAOYSA-N
XLogP3.42
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]benzene-1,4-diol
CID 162440960
2-[[2-fluoro-9-(oxolan-2-yl)purin-6-yl]amino]-4-methoxyphenol
CID 146575052
4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine
CID 146574821
2-[[2-bromo-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,4-diol
CID 146574908
N-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine
CID 162440937
N-(2,3-difluorophenyl)-2-fluoro-9-(oxolan-2-yl)purin-6-amine
CID 146574673
N-(2-chlorophenyl)-2-fluoro-9-(oxolan-2-yl)purin-6-amine
CID 146575044
N-(2-chloro-3-methoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine
CID 146575313
N-(4-ethoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine
CID 146575289
2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine
CID 162441039
2-fluoro-9-(oxolan-2-yl)-N-(2,3,5-trimethoxyphenyl)purin-6-amine
CID 162441190

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]-3-methylphenol?
The IUPAC name of 4-[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]-3-methylphenol (CID 162440938) is 4-[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]-3-methylphenol.
What is the SMILES notation for 4-[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]-3-methylphenol?
The canonical SMILES for 4-[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]-3-methylphenol is Cc1cc(O)ccc1Nc1nc(F)nc2c1ncn2C1CCCCO1.
What is the InChIKey of 4-[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]-3-methylphenol?
The InChIKey is MQFLNRYLUWPGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2/c1-10-8-11(24)5-6-12(10)20-15-14-16(22-17(18)21-15)23(9-19-14)13-4-2-3-7-25-13/h5-6,8-9,13,24H,2-4,7H2,1H3,(H,20,21,22).
What are the key properties of 4-[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]-3-methylphenol?
4-[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]-3-methylphenol has a molecular weight of 343.36 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]-3-methylphenol is sourced from PubChem (CID 162440938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).