1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C23H22F3N5O5 — CID 90402654

IUPAC1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCC(O)CCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccccn2)n(C)c1=O
InChIInChI=1S/C23H22F3N5O5/c1-14(32)9-11-30-20(33)18-19(29(2)22(30)34)28-21(31(18)13-15-6-3-4-10-27-15)35-16-7-5-8-17(12-16)36-23(24,25)26/h3-8,10,12,14,32H,9,11,13H2,1-2H3
InChIKeyBCYQDSYIDHDWKQ-UHFFFAOYSA-N
MW505.45 g/mol
LogP2.80
Rot. Bonds8

About 1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402654) has the molecular formula C23H22F3N5O5 and a molecular weight of 505.45 g/mol. Its IUPAC name is 1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402654
Molecular FormulaC23H22F3N5O5
Molecular Weight505.45 g/mol
Exact Mass505.16
IUPAC Name1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCC(O)CCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccccn2)n(C)c1=O
InChIInChI=1S/C23H22F3N5O5/c1-14(32)9-11-30-20(33)18-19(29(2)22(30)34)28-21(31(18)13-15-6-3-4-10-27-15)35-16-7-5-8-17(12-16)36-23(24,25)26/h3-8,10,12,14,32H,9,11,13H2,1-2H3
InChIKeyBCYQDSYIDHDWKQ-UHFFFAOYSA-N
XLogP2.80
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402654) is 1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is CC(O)CCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccccn2)n(C)c1=O.
What is the InChIKey of 1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is BCYQDSYIDHDWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O5/c1-14(32)9-11-30-20(33)18-19(29(2)22(30)34)28-21(31(18)13-15-6-3-4-10-27-15)35-16-7-5-8-17(12-16)36-23(24,25)26/h3-8,10,12,14,32H,9,11,13H2,1-2H3.
What are the key properties of 1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 505.45 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).