2-fluoro-9-(oxolan-2-yl)-N-(2,3,5-trimethoxyphenyl)purin-6-amine

C18H20FN5O4 — CID 162441190

IUPAC2-fluoro-9-(oxolan-2-yl)-N-(2,3,5-trimethoxyphenyl)purin-6-amine
SMILESCOc1cc(Nc2nc(F)nc3c2ncn3C2CCCO2)c(OC)c(OC)c1
InChIInChI=1S/C18H20FN5O4/c1-25-10-7-11(15(27-3)12(8-10)26-2)21-16-14-17(23-18(19)22-16)24(9-20-14)13-5-4-6-28-13/h7-9,13H,4-6H2,1-3H3,(H,21,22,23)
InChIKeySVYBZLSGCLRMLA-UHFFFAOYSA-N
MW389.39 g/mol
LogP3.04
Rot. Bonds6

About 2-fluoro-9-(oxolan-2-yl)-N-(2,3,5-trimethoxyphenyl)purin-6-amine

2-fluoro-9-(oxolan-2-yl)-N-(2,3,5-trimethoxyphenyl)purin-6-amine (PubChem CID 162441190) has the molecular formula C18H20FN5O4 and a molecular weight of 389.39 g/mol. Its IUPAC name is 2-fluoro-9-(oxolan-2-yl)-N-(2,3,5-trimethoxyphenyl)purin-6-amine.

Molecular Properties

Compound Name2-fluoro-9-(oxolan-2-yl)-N-(2,3,5-trimethoxyphenyl)purin-6-amine
PubChem CID162441190
Molecular FormulaC18H20FN5O4
Molecular Weight389.39 g/mol
Exact Mass389.15
IUPAC Name2-fluoro-9-(oxolan-2-yl)-N-(2,3,5-trimethoxyphenyl)purin-6-amine
SMILESCOc1cc(Nc2nc(F)nc3c2ncn3C2CCCO2)c(OC)c(OC)c1
InChIInChI=1S/C18H20FN5O4/c1-25-10-7-11(15(27-3)12(8-10)26-2)21-16-14-17(23-18(19)22-16)24(9-20-14)13-5-4-6-28-13/h7-9,13H,4-6H2,1-3H3,(H,21,22,23)
InChIKeySVYBZLSGCLRMLA-UHFFFAOYSA-N
XLogP3.04
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-9-(oxolan-2-yl)-N-(2,3,5-trimethoxyphenyl)purin-6-amine?
The IUPAC name of 2-fluoro-9-(oxolan-2-yl)-N-(2,3,5-trimethoxyphenyl)purin-6-amine (CID 162441190) is 2-fluoro-9-(oxolan-2-yl)-N-(2,3,5-trimethoxyphenyl)purin-6-amine.
What is the SMILES notation for 2-fluoro-9-(oxolan-2-yl)-N-(2,3,5-trimethoxyphenyl)purin-6-amine?
The canonical SMILES for 2-fluoro-9-(oxolan-2-yl)-N-(2,3,5-trimethoxyphenyl)purin-6-amine is COc1cc(Nc2nc(F)nc3c2ncn3C2CCCO2)c(OC)c(OC)c1.
What is the InChIKey of 2-fluoro-9-(oxolan-2-yl)-N-(2,3,5-trimethoxyphenyl)purin-6-amine?
The InChIKey is SVYBZLSGCLRMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O4/c1-25-10-7-11(15(27-3)12(8-10)26-2)21-16-14-17(23-18(19)22-16)24(9-20-14)13-5-4-6-28-13/h7-9,13H,4-6H2,1-3H3,(H,21,22,23).
What are the key properties of 2-fluoro-9-(oxolan-2-yl)-N-(2,3,5-trimethoxyphenyl)purin-6-amine?
2-fluoro-9-(oxolan-2-yl)-N-(2,3,5-trimethoxyphenyl)purin-6-amine has a molecular weight of 389.39 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-9-(oxolan-2-yl)-N-(2,3,5-trimethoxyphenyl)purin-6-amine is sourced from PubChem (CID 162441190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).