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

C23H22F3N5O6 — CID 90440922

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

1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90440922) has the molecular formula C23H22F3N5O6 and a molecular weight of 521.45 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

• Compound Name: 1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
• PubChem CID: 90440922
• Molecular Formula: C23H22F3N5O6
• Molecular Weight: 521.45 g/mol
• Exact Mass: 521.15
• IUPAC Name: 1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
• SMILES: COc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cn1
• InChI: InChI=1S/C23H22F3N5O6/c1-29-19-18(20(33)30(22(29)34)9-4-10-32)31(13-14-7-8-17(35-2)27-12-14)21(28-19)36-15-5-3-6-16(11-15)37-23(24,25)26/h3,5-8,11-12,32H,4,9-10,13H2,1-2H3
• InChIKey: PTWITNQJHCTEFM-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 122.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

The IUPAC name of 1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90440922) is 1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

What is the SMILES notation for 1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

The canonical SMILES for 1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is COc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cn1.

What is the InChIKey of 1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

The InChIKey is PTWITNQJHCTEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O6/c1-29-19-18(20(33)30(22(29)34)9-4-10-32)31(13-14-7-8-17(35-2)27-12-14)21(28-19)36-15-5-3-6-16(11-15)37-23(24,25)26/h3,5-8,11-12,32H,4,9-10,13H2,1-2H3.

What are the key properties of 1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 521.45 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90440922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).