1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

C28H24F3N5O4 — CID 90402829

IUPAC1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
SMILESCOc1ccc(Cn2c(=O)c3c(nc(Cc4cccc(OC(F)(F)F)c4)n3Cc3ccccn3)n(C)c2=O)cc1
InChIInChI=1S/C28H24F3N5O4/c1-34-25-24(26(37)36(27(34)38)16-18-9-11-21(39-2)12-10-18)35(17-20-7-3-4-13-32-20)23(33-25)15-19-6-5-8-22(14-19)40-28(29,30)31/h3-14H,15-17H2,1-2H3
InChIKeyYWWFJWYFUQHYEC-UHFFFAOYSA-N
MW551.53 g/mol
LogP3.89
Rot. Bonds8

About 1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (PubChem CID 90402829) has the molecular formula C28H24F3N5O4 and a molecular weight of 551.53 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
PubChem CID90402829
Molecular FormulaC28H24F3N5O4
Molecular Weight551.53 g/mol
Exact Mass551.18
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
SMILESCOc1ccc(Cn2c(=O)c3c(nc(Cc4cccc(OC(F)(F)F)c4)n3Cc3ccccn3)n(C)c2=O)cc1
InChIInChI=1S/C28H24F3N5O4/c1-34-25-24(26(37)36(27(34)38)16-18-9-11-21(39-2)12-10-18)35(17-20-7-3-4-13-32-20)23(33-25)15-19-6-5-8-22(14-19)40-28(29,30)31/h3-14H,15-17H2,1-2H3
InChIKeyYWWFJWYFUQHYEC-UHFFFAOYSA-N
XLogP3.89
TPSA93.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.53
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (CID 90402829) is 1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is COc1ccc(Cn2c(=O)c3c(nc(Cc4cccc(OC(F)(F)F)c4)n3Cc3ccccn3)n(C)c2=O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The InChIKey is YWWFJWYFUQHYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O4/c1-34-25-24(26(37)36(27(34)38)16-18-9-11-21(39-2)12-10-18)35(17-20-7-3-4-13-32-20)23(33-25)15-19-6-5-8-22(14-19)40-28(29,30)31/h3-14H,15-17H2,1-2H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione has a molecular weight of 551.53 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 90402829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).