7-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione

C24H24F4N4O4 — CID 162593367

About 7-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione

7-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione (PubChem CID 162593367) has the molecular formula C24H24F4N4O4 and a molecular weight of 508.47 g/mol. Its IUPAC name is 7-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione
• PubChem CID: 162593367
• Molecular Formula: C24H24F4N4O4
• Molecular Weight: 508.47 g/mol
• Exact Mass: 508.17
• IUPAC Name: 7-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione
• SMILES: Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccccc1OC(F)(F)F)n2CC1=CCC(C)(F)C=C1
• InChI: InChI=1S/C24H24F4N4O4/c1-23(25)10-8-15(9-11-23)14-32-18-20(30(2)22(35)31(21(18)34)12-5-13-33)29-19(32)16-6-3-4-7-17(16)36-24(26,27)28/h3-4,6-10,33H,5,11-14H2,1-2H3
• InChIKey: NHDUOEQJDOVZLQ-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 91.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.47
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione?

The IUPAC name of 7-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione (CID 162593367) is 7-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione.

What is the SMILES notation for 7-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione?

The canonical SMILES for 7-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccccc1OC(F)(F)F)n2CC1=CCC(C)(F)C=C1.

What is the InChIKey of 7-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione?

The InChIKey is NHDUOEQJDOVZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N4O4/c1-23(25)10-8-15(9-11-23)14-32-18-20(30(2)22(35)31(21(18)34)12-5-13-33)29-19(32)16-6-3-4-7-17(16)36-24(26,27)28/h3-4,6-10,33H,5,11-14H2,1-2H3.

What are the key properties of 7-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione?

7-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione has a molecular weight of 508.47 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione is sourced from PubChem (CID 162593367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).