1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C43H39F6N9O10 — CID 144762517

About 1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 144762517) has the molecular formula C43H39F6N9O10 and a molecular weight of 955.83 g/mol. Its IUPAC name is 1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

• Compound Name: 1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
• PubChem CID: 144762517
• Molecular Formula: C43H39F6N9O10
• Molecular Weight: 955.83 g/mol
• Exact Mass: 955.27
• IUPAC Name: 1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
• SMILES: Cn1c(=O)n(CCC2(O)CC2)c(=O)c2[nH]c(Oc3ccc(COC4(CCn5c(=O)c6c(nc(Oc7cccc(OC(F)(F)F)c7)n6Cc6ccccn6)n(C)c5=O)CC4)c(OC(F)(F)F)c3)nc21
• InChI: InChI=1S/C43H39F6N9O10/c1-54-32-30(34(59)56(38(54)61)18-15-40(63)11-12-40)51-36(52-32)65-27-10-9-24(29(21-27)68-43(47,48)49)23-64-41(13-14-41)16-19-57-35(60)31-33(55(2)39(57)62)53-37(58(31)22-25-6-3-4-17-50-25)66-26-7-5-8-28(20-26)67-42(44,45)46/h3-10,17,20-21,63H,11-16,18-19,22-23H2,1-2H3,(H,51,52)
• InChIKey: ANEJQYNYOFIYKP-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 213.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.83
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

The IUPAC name of 1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 144762517) is 1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

What is the SMILES notation for 1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

The canonical SMILES for 1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cn1c(=O)n(CCC2(O)CC2)c(=O)c2[nH]c(Oc3ccc(COC4(CCn5c(=O)c6c(nc(Oc7cccc(OC(F)(F)F)c7)n6Cc6ccccn6)n(C)c5=O)CC4)c(OC(F)(F)F)c3)nc21.

What is the InChIKey of 1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

The InChIKey is ANEJQYNYOFIYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39F6N9O10/c1-54-32-30(34(59)56(38(54)61)18-15-40(63)11-12-40)51-36(52-32)65-27-10-9-24(29(21-27)68-43(47,48)49)23-64-41(13-14-41)16-19-57-35(60)31-33(55(2)39(57)62)53-37(58(31)22-25-6-3-4-17-50-25)66-26-7-5-8-28(20-26)67-42(44,45)46/h3-10,17,20-21,63H,11-16,18-19,22-23H2,1-2H3,(H,51,52).

What are the key properties of 1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 955.83 g/mol, XLogP of 5.51, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 144762517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).