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

C24H24F3N5O4 — CID 90402901

IUPAC1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
SMILESCC(O)CCn1c(=O)c2c(nc(Cc3cccc(OC(F)(F)F)c3)n2Cc2ccccn2)n(C)c1=O
InChIInChI=1S/C24H24F3N5O4/c1-15(33)9-11-31-22(34)20-21(30(2)23(31)35)29-19(32(20)14-17-7-3-4-10-28-17)13-16-6-5-8-18(12-16)36-24(25,26)27/h3-8,10,12,15,33H,9,11,13-14H2,1-2H3
InChIKeyKLZUQGDZHXMLOV-UHFFFAOYSA-N
MW503.48 g/mol
LogP2.60
Rot. Bonds8

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

1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (PubChem CID 90402901) has the molecular formula C24H24F3N5O4 and a molecular weight of 503.48 g/mol. Its IUPAC name is 1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
PubChem CID90402901
Molecular FormulaC24H24F3N5O4
Molecular Weight503.48 g/mol
Exact Mass503.18
IUPAC Name1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
SMILESCC(O)CCn1c(=O)c2c(nc(Cc3cccc(OC(F)(F)F)c3)n2Cc2ccccn2)n(C)c1=O
InChIInChI=1S/C24H24F3N5O4/c1-15(33)9-11-31-22(34)20-21(30(2)23(31)35)29-19(32(20)14-17-7-3-4-10-28-17)13-16-6-5-8-18(12-16)36-24(25,26)27/h3-8,10,12,15,33H,9,11,13-14H2,1-2H3
InChIKeyKLZUQGDZHXMLOV-UHFFFAOYSA-N
XLogP2.60
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (CID 90402901) is 1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is CC(O)CCn1c(=O)c2c(nc(Cc3cccc(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)phenyl]methyl]purine-2,6-dione?
The InChIKey is KLZUQGDZHXMLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4/c1-15(33)9-11-31-22(34)20-21(30(2)23(31)35)29-19(32(20)14-17-7-3-4-10-28-17)13-16-6-5-8-18(12-16)36-24(25,26)27/h3-8,10,12,15,33H,9,11,13-14H2,1-2H3.
What are the key properties of 1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione has a molecular weight of 503.48 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 90402901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).