2-fluoro-8-(3,4,5-trimethoxyphenyl)sulfanyl-7H-purin-6-amine

C14H14FN5O3S — CID 11314125

IUPAC2-fluoro-8-(3,4,5-trimethoxyphenyl)sulfanyl-7H-purin-6-amine
SMILESCOc1cc(Sc2nc3nc(F)nc(N)c3[nH]2)cc(OC)c1OC
InChIInChI=1S/C14H14FN5O3S/c1-21-7-4-6(5-8(22-2)10(7)23-3)24-14-17-9-11(16)18-13(15)19-12(9)20-14/h4-5H,1-3H3,(H3,16,17,18,19,20)
InChIKeyXLWXXNSPNIFDBK-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.25
Rot. Bonds5

About 2-fluoro-8-(3,4,5-trimethoxyphenyl)sulfanyl-7H-purin-6-amine

2-fluoro-8-(3,4,5-trimethoxyphenyl)sulfanyl-7H-purin-6-amine (PubChem CID 11314125) has the molecular formula C14H14FN5O3S and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-fluoro-8-(3,4,5-trimethoxyphenyl)sulfanyl-7H-purin-6-amine.

Molecular Properties

Compound Name2-fluoro-8-(3,4,5-trimethoxyphenyl)sulfanyl-7H-purin-6-amine
PubChem CID11314125
Molecular FormulaC14H14FN5O3S
Molecular Weight351.36 g/mol
Exact Mass351.08
IUPAC Name2-fluoro-8-(3,4,5-trimethoxyphenyl)sulfanyl-7H-purin-6-amine
SMILESCOc1cc(Sc2nc3nc(F)nc(N)c3[nH]2)cc(OC)c1OC
InChIInChI=1S/C14H14FN5O3S/c1-21-7-4-6(5-8(22-2)10(7)23-3)24-14-17-9-11(16)18-13(15)19-12(9)20-14/h4-5H,1-3H3,(H3,16,17,18,19,20)
InChIKeyXLWXXNSPNIFDBK-UHFFFAOYSA-N
XLogP2.25
TPSA108.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-8-(3,4,5-trimethoxyphenyl)sulfanyl-7H-purin-6-amine?
The IUPAC name of 2-fluoro-8-(3,4,5-trimethoxyphenyl)sulfanyl-7H-purin-6-amine (CID 11314125) is 2-fluoro-8-(3,4,5-trimethoxyphenyl)sulfanyl-7H-purin-6-amine.
What is the SMILES notation for 2-fluoro-8-(3,4,5-trimethoxyphenyl)sulfanyl-7H-purin-6-amine?
The canonical SMILES for 2-fluoro-8-(3,4,5-trimethoxyphenyl)sulfanyl-7H-purin-6-amine is COc1cc(Sc2nc3nc(F)nc(N)c3[nH]2)cc(OC)c1OC.
What is the InChIKey of 2-fluoro-8-(3,4,5-trimethoxyphenyl)sulfanyl-7H-purin-6-amine?
The InChIKey is XLWXXNSPNIFDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5O3S/c1-21-7-4-6(5-8(22-2)10(7)23-3)24-14-17-9-11(16)18-13(15)19-12(9)20-14/h4-5H,1-3H3,(H3,16,17,18,19,20).
What are the key properties of 2-fluoro-8-(3,4,5-trimethoxyphenyl)sulfanyl-7H-purin-6-amine?
2-fluoro-8-(3,4,5-trimethoxyphenyl)sulfanyl-7H-purin-6-amine has a molecular weight of 351.36 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-8-(3,4,5-trimethoxyphenyl)sulfanyl-7H-purin-6-amine is sourced from PubChem (CID 11314125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).