9-[(2-fluoro-5-methoxyphenyl)methyl]-2-methylpurin-6-amine

C14H14FN5O — CID 158360700

IUPAC9-[(2-fluoro-5-methoxyphenyl)methyl]-2-methylpurin-6-amine
SMILESCOc1ccc(F)c(Cn2cnc3c(N)nc(C)nc32)c1
InChIInChI=1S/C14H14FN5O/c1-8-18-13(16)12-14(19-8)20(7-17-12)6-9-5-10(21-2)3-4-11(9)15/h3-5,7H,6H2,1-2H3,(H2,16,18,19)
InChIKeyGTKXKEDPQBKBHZ-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.91
Rot. Bonds3

About 9-[(2-fluoro-5-methoxyphenyl)methyl]-2-methylpurin-6-amine

9-[(2-fluoro-5-methoxyphenyl)methyl]-2-methylpurin-6-amine (PubChem CID 158360700) has the molecular formula C14H14FN5O and a molecular weight of 287.30 g/mol. Its IUPAC name is 9-[(2-fluoro-5-methoxyphenyl)methyl]-2-methylpurin-6-amine.

Molecular Properties

Compound Name9-[(2-fluoro-5-methoxyphenyl)methyl]-2-methylpurin-6-amine
PubChem CID158360700
Molecular FormulaC14H14FN5O
Molecular Weight287.30 g/mol
Exact Mass287.12
IUPAC Name9-[(2-fluoro-5-methoxyphenyl)methyl]-2-methylpurin-6-amine
SMILESCOc1ccc(F)c(Cn2cnc3c(N)nc(C)nc32)c1
InChIInChI=1S/C14H14FN5O/c1-8-18-13(16)12-14(19-8)20(7-17-12)6-9-5-10(21-2)3-4-11(9)15/h3-5,7H,6H2,1-2H3,(H2,16,18,19)
InChIKeyGTKXKEDPQBKBHZ-UHFFFAOYSA-N
XLogP1.91
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[(2-fluoro-5-methoxyphenyl)methyl]-2-methylpurin-6-amine?
The IUPAC name of 9-[(2-fluoro-5-methoxyphenyl)methyl]-2-methylpurin-6-amine (CID 158360700) is 9-[(2-fluoro-5-methoxyphenyl)methyl]-2-methylpurin-6-amine.
What is the SMILES notation for 9-[(2-fluoro-5-methoxyphenyl)methyl]-2-methylpurin-6-amine?
The canonical SMILES for 9-[(2-fluoro-5-methoxyphenyl)methyl]-2-methylpurin-6-amine is COc1ccc(F)c(Cn2cnc3c(N)nc(C)nc32)c1.
What is the InChIKey of 9-[(2-fluoro-5-methoxyphenyl)methyl]-2-methylpurin-6-amine?
The InChIKey is GTKXKEDPQBKBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5O/c1-8-18-13(16)12-14(19-8)20(7-17-12)6-9-5-10(21-2)3-4-11(9)15/h3-5,7H,6H2,1-2H3,(H2,16,18,19).
What are the key properties of 9-[(2-fluoro-5-methoxyphenyl)methyl]-2-methylpurin-6-amine?
9-[(2-fluoro-5-methoxyphenyl)methyl]-2-methylpurin-6-amine has a molecular weight of 287.30 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-fluoro-5-methoxyphenyl)methyl]-2-methylpurin-6-amine is sourced from PubChem (CID 158360700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).