7-[(5-fluoro-2-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one

C23H23F4N5O5 — CID 130446061

IUPAC7-[(5-fluoro-2-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one
SMILESCC(O)CCN1C(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(F)cn2)N(C)C1O
InChIInChI=1S/C23H23F4N5O5/c1-13(33)8-9-31-20(34)18-19(30(2)22(31)35)29-21(32(18)12-15-7-6-14(24)11-28-15)36-16-4-3-5-17(10-16)37-23(25,26)27/h3-7,10-11,13,22,33,35H,8-9,12H2,1-2H3
InChIKeyJICYHLBSWWGYQU-UHFFFAOYSA-N
MW525.46 g/mol
LogP3.10
Rot. Bonds8

About 7-[(5-fluoro-2-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one

7-[(5-fluoro-2-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one (PubChem CID 130446061) has the molecular formula C23H23F4N5O5 and a molecular weight of 525.46 g/mol. Its IUPAC name is 7-[(5-fluoro-2-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one.

Molecular Properties

Compound Name7-[(5-fluoro-2-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one
PubChem CID130446061
Molecular FormulaC23H23F4N5O5
Molecular Weight525.46 g/mol
Exact Mass525.16
IUPAC Name7-[(5-fluoro-2-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one
SMILESCC(O)CCN1C(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(F)cn2)N(C)C1O
InChIInChI=1S/C23H23F4N5O5/c1-13(33)8-9-31-20(34)18-19(30(2)22(31)35)29-21(32(18)12-15-7-6-14(24)11-28-15)36-16-4-3-5-17(10-16)37-23(25,26)27/h3-7,10-11,13,22,33,35H,8-9,12H2,1-2H3
InChIKeyJICYHLBSWWGYQU-UHFFFAOYSA-N
XLogP3.10
TPSA113.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-fluoro-2-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one?
The IUPAC name of 7-[(5-fluoro-2-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one (CID 130446061) is 7-[(5-fluoro-2-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one.
What is the SMILES notation for 7-[(5-fluoro-2-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one?
The canonical SMILES for 7-[(5-fluoro-2-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one is CC(O)CCN1C(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(F)cn2)N(C)C1O.
What is the InChIKey of 7-[(5-fluoro-2-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one?
The InChIKey is JICYHLBSWWGYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N5O5/c1-13(33)8-9-31-20(34)18-19(30(2)22(31)35)29-21(32(18)12-15-7-6-14(24)11-28-15)36-16-4-3-5-17(10-16)37-23(25,26)27/h3-7,10-11,13,22,33,35H,8-9,12H2,1-2H3.
What are the key properties of 7-[(5-fluoro-2-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one?
7-[(5-fluoro-2-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one has a molecular weight of 525.46 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-fluoro-2-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one is sourced from PubChem (CID 130446061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).