7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-methoxyphenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C43H41ClF3N9O10 — CID 123904176

About 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-methoxyphenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-methoxyphenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 123904176) has the molecular formula C43H41ClF3N9O10 and a molecular weight of 936.30 g/mol. Its IUPAC name is 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-methoxyphenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-methoxyphenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
• PubChem CID: 123904176
• Molecular Formula: C43H41ClF3N9O10
• Molecular Weight: 936.30 g/mol
• Exact Mass: 935.26
• IUPAC Name: 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-methoxyphenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
• SMILES: COc1cc(Oc2nc3c([nH]2)c(=O)n(CCC2(O)CC2)c(=O)n3C)ccc1COC1(CCn2c(=O)c3c(nc(Oc4cccc(OC(F)(F)F)c4)n3Cc3ccc(Cl)cn3)n(C)c2=O)CC1
• InChI: InChI=1S/C43H41ClF3N9O10/c1-52-33-31(35(57)54(39(52)59)17-15-41(61)11-12-41)49-37(50-33)64-28-10-7-24(30(20-28)62-3)23-63-42(13-14-42)16-18-55-36(58)32-34(53(2)40(55)60)51-38(56(32)22-26-9-8-25(44)21-48-26)65-27-5-4-6-29(19-27)66-43(45,46)47/h4-10,19-21,61H,11-18,22-23H2,1-3H3,(H,49,50)
• InChIKey: PGRDABTYWANVRL-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 213.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.30
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-methoxyphenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

The IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-methoxyphenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 123904176) is 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-methoxyphenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

What is the SMILES notation for 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-methoxyphenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

The canonical SMILES for 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-methoxyphenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is COc1cc(Oc2nc3c([nH]2)c(=O)n(CCC2(O)CC2)c(=O)n3C)ccc1COC1(CCn2c(=O)c3c(nc(Oc4cccc(OC(F)(F)F)c4)n3Cc3ccc(Cl)cn3)n(C)c2=O)CC1.

What is the InChIKey of 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-methoxyphenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

The InChIKey is PGRDABTYWANVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41ClF3N9O10/c1-52-33-31(35(57)54(39(52)59)17-15-41(61)11-12-41)49-37(50-33)64-28-10-7-24(30(20-28)62-3)23-63-42(13-14-42)16-18-55-36(58)32-34(53(2)40(55)60)51-38(56(32)22-26-9-8-25(44)21-48-26)65-27-5-4-6-29(19-27)66-43(45,46)47/h4-10,19-21,61H,11-18,22-23H2,1-3H3,(H,49,50).

What are the key properties of 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-methoxyphenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-methoxyphenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 936.30 g/mol, XLogP of 5.28, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-methoxyphenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 123904176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).