2-hydroxy-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2H-purin-6-one

C24H26F3N5O4 — CID 146200305

IUPAC2-hydroxy-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2H-purin-6-one
SMILESCC(O)CCN1C(=O)c2c(nc(Cc3cccc(OC(F)(F)F)c3)n2Cc2ccccn2)N(C)C1O
InChIInChI=1S/C24H26F3N5O4/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/h3-8,10,12,15,23,33,35H,9,11,13-14H2,1-2H3
InChIKeyLJSYKGDUSFWDLS-UHFFFAOYSA-N
MW505.50 g/mol
LogP2.75
Rot. Bonds8

About 2-hydroxy-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2H-purin-6-one

2-hydroxy-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2H-purin-6-one (PubChem CID 146200305) has the molecular formula C24H26F3N5O4 and a molecular weight of 505.50 g/mol. Its IUPAC name is 2-hydroxy-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2H-purin-6-one.

Molecular Properties

Compound Name2-hydroxy-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2H-purin-6-one
PubChem CID146200305
Molecular FormulaC24H26F3N5O4
Molecular Weight505.50 g/mol
Exact Mass505.19
IUPAC Name2-hydroxy-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2H-purin-6-one
SMILESCC(O)CCN1C(=O)c2c(nc(Cc3cccc(OC(F)(F)F)c3)n2Cc2ccccn2)N(C)C1O
InChIInChI=1S/C24H26F3N5O4/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/h3-8,10,12,15,23,33,35H,9,11,13-14H2,1-2H3
InChIKeyLJSYKGDUSFWDLS-UHFFFAOYSA-N
XLogP2.75
TPSA103.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2H-purin-6-one?
The IUPAC name of 2-hydroxy-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2H-purin-6-one (CID 146200305) is 2-hydroxy-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2H-purin-6-one.
What is the SMILES notation for 2-hydroxy-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2H-purin-6-one?
The canonical SMILES for 2-hydroxy-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2H-purin-6-one is CC(O)CCN1C(=O)c2c(nc(Cc3cccc(OC(F)(F)F)c3)n2Cc2ccccn2)N(C)C1O.
What is the InChIKey of 2-hydroxy-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2H-purin-6-one?
The InChIKey is LJSYKGDUSFWDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O4/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/h3-8,10,12,15,23,33,35H,9,11,13-14H2,1-2H3.
What are the key properties of 2-hydroxy-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2H-purin-6-one?
2-hydroxy-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2H-purin-6-one has a molecular weight of 505.50 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2H-purin-6-one is sourced from PubChem (CID 146200305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).