7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C22H19F4N5O5 — CID 90402645

About 7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402645) has the molecular formula C22H19F4N5O5 and a molecular weight of 509.42 g/mol. Its IUPAC name is 7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
• PubChem CID: 90402645
• Molecular Formula: C22H19F4N5O5
• Molecular Weight: 509.42 g/mol
• Exact Mass: 509.13
• IUPAC Name: 7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
• SMILES: Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1cncc(F)c1
• InChI: InChI=1S/C22H19F4N5O5/c1-29-18-17(19(33)30(21(29)34)6-3-7-32)31(12-13-8-14(23)11-27-10-13)20(28-18)35-15-4-2-5-16(9-15)36-22(24,25)26/h2,4-5,8-11,32H,3,6-7,12H2,1H3
• InChIKey: QTHVSNDYXISYQJ-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 113.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.42
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

The IUPAC name of 7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402645) is 7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

What is the SMILES notation for 7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

The canonical SMILES for 7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1cncc(F)c1.

What is the InChIKey of 7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

The InChIKey is QTHVSNDYXISYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O5/c1-29-18-17(19(33)30(21(29)34)6-3-7-32)31(12-13-8-14(23)11-27-10-13)20(28-18)35-15-4-2-5-16(9-15)36-22(24,25)26/h2,4-5,8-11,32H,3,6-7,12H2,1H3.

What are the key properties of 7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 509.42 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).