1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C24H24F3N5O5 — CID 90402383

IUPAC1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCC(C)O)c(=O)n3C)nc1
InChIInChI=1S/C24H24F3N5O5/c1-14-7-8-16(28-12-14)13-32-19-20(30(3)23(35)31(21(19)34)10-9-15(2)33)29-22(32)36-17-5-4-6-18(11-17)37-24(25,26)27/h4-8,11-12,15,33H,9-10,13H2,1-3H3
InChIKeyIQZLZVJYKFNCGI-UHFFFAOYSA-N
MW519.48 g/mol
LogP3.11
Rot. Bonds8

About 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402383) has the molecular formula C24H24F3N5O5 and a molecular weight of 519.48 g/mol. Its IUPAC name is 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402383
Molecular FormulaC24H24F3N5O5
Molecular Weight519.48 g/mol
Exact Mass519.17
IUPAC Name1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCC(C)O)c(=O)n3C)nc1
InChIInChI=1S/C24H24F3N5O5/c1-14-7-8-16(28-12-14)13-32-19-20(30(3)23(35)31(21(19)34)10-9-15(2)33)29-22(32)36-17-5-4-6-18(11-17)37-24(25,26)27/h4-8,11-12,15,33H,9-10,13H2,1-3H3
InChIKeyIQZLZVJYKFNCGI-UHFFFAOYSA-N
XLogP3.11
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione with MolForge

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Related Compounds

7-[(4-Chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
CID 85473438
7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, compd. with N1-((4-methoxyphenyl)methyl)-N2,N2-dimethyl-N1-2-pyridinyl-1,2-ethanediamine (1:1)
CID 162821
3-(Cyclopropylmethyl)-8-methoxy-1-[(3-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione
CID 137635053
1-Benzyl-3-[(4-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione
CID 11047906
7-[(3-Methoxyphenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
CID 3756386
1-[(4-Methoxyphenyl)methyl]-3-propylpurino[7,8-a]pyridine-2,4-dione
CID 11013957
1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(2-methoxyphenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one
CID 57392463
1-Benzyl-3-(3-hydroxypropyl)-8-methoxypurino[7,8-a]pyridine-2,4-dione
CID 137655920
3-(Cyclopropylmethyl)-8-methoxy-1-[(4-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione
CID 137660421
N-[2-(3-methoxyphenoxy)ethyl]-2,6-dimethyl-imidazo[1,2-a]pyridine-3-carboxamide
CID 134150873
7-[2-Hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
CID 665420
2-[1-(Carboxymethyl)-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]acetic acid
CID 118723811

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402383) is 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCC(C)O)c(=O)n3C)nc1.
What is the InChIKey of 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is IQZLZVJYKFNCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O5/c1-14-7-8-16(28-12-14)13-32-19-20(30(3)23(35)31(21(19)34)10-9-15(2)33)29-22(32)36-17-5-4-6-18(11-17)37-24(25,26)27/h4-8,11-12,15,33H,9-10,13H2,1-3H3.
What are the key properties of 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 519.48 g/mol, XLogP of 3.11, 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-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).