8-chloro-1-[3-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-(2-methoxyethyl)-7H-purine-2,6-dione

C20H19ClF4N8O3 — CID 59395854

About 8-chloro-1-[3-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-(2-methoxyethyl)-7H-purine-2,6-dione

8-chloro-1-[3-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-(2-methoxyethyl)-7H-purine-2,6-dione (PubChem CID 59395854) has the molecular formula C20H19ClF4N8O3 and a molecular weight of 530.87 g/mol. Its IUPAC name is 8-chloro-1-[3-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-(2-methoxyethyl)-7H-purine-2,6-dione.

Molecular Properties

• Compound Name: 8-chloro-1-[3-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-(2-methoxyethyl)-7H-purine-2,6-dione
• PubChem CID: 59395854
• Molecular Formula: C20H19ClF4N8O3
• Molecular Weight: 530.87 g/mol
• Exact Mass: 530.12
• IUPAC Name: 8-chloro-1-[3-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-(2-methoxyethyl)-7H-purine-2,6-dione
• SMILES: COCCn1c(=O)n(CCCn2nnc(Cc3ccc(F)cc3C(F)(F)F)n2)c(=O)c2[nH]c(Cl)nc21
• InChI: InChI=1S/C20H19ClF4N8O3/c1-36-8-7-31-16-15(26-18(21)27-16)17(34)32(19(31)35)5-2-6-33-29-14(28-30-33)9-11-3-4-12(22)10-13(11)20(23,24)25/h3-4,10H,2,5-9H2,1H3,(H,26,27)
• InChIKey: AJUAMJFICMRRDZ-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 125.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.87
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[3-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-(2-methoxyethyl)-7H-purine-2,6-dione?

The IUPAC name of 8-chloro-1-[3-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-(2-methoxyethyl)-7H-purine-2,6-dione (CID 59395854) is 8-chloro-1-[3-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-(2-methoxyethyl)-7H-purine-2,6-dione.

What is the SMILES notation for 8-chloro-1-[3-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-(2-methoxyethyl)-7H-purine-2,6-dione?

The canonical SMILES for 8-chloro-1-[3-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-(2-methoxyethyl)-7H-purine-2,6-dione is COCCn1c(=O)n(CCCn2nnc(Cc3ccc(F)cc3C(F)(F)F)n2)c(=O)c2[nH]c(Cl)nc21.

What is the InChIKey of 8-chloro-1-[3-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-(2-methoxyethyl)-7H-purine-2,6-dione?

The InChIKey is AJUAMJFICMRRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF4N8O3/c1-36-8-7-31-16-15(26-18(21)27-16)17(34)32(19(31)35)5-2-6-33-29-14(28-30-33)9-11-3-4-12(22)10-13(11)20(23,24)25/h3-4,10H,2,5-9H2,1H3,(H,26,27).

What are the key properties of 8-chloro-1-[3-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-(2-methoxyethyl)-7H-purine-2,6-dione?

8-chloro-1-[3-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-(2-methoxyethyl)-7H-purine-2,6-dione has a molecular weight of 530.87 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-[3-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-(2-methoxyethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 59395854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).