8-(6-cyclobutyloxy-3-pyridinyl)-7-[(3,5-difluorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione

C26H27F2N5O4 — CID 146935372

About 8-(6-cyclobutyloxy-3-pyridinyl)-7-[(3,5-difluorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione

8-(6-cyclobutyloxy-3-pyridinyl)-7-[(3,5-difluorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione (PubChem CID 146935372) has the molecular formula C26H27F2N5O4 and a molecular weight of 511.53 g/mol. Its IUPAC name is 8-(6-cyclobutyloxy-3-pyridinyl)-7-[(3,5-difluorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 8-(6-cyclobutyloxy-3-pyridinyl)-7-[(3,5-difluorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione
• PubChem CID: 146935372
• Molecular Formula: C26H27F2N5O4
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.20
• IUPAC Name: 8-(6-cyclobutyloxy-3-pyridinyl)-7-[(3,5-difluorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione
• SMILES: CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1cc(F)cc(F)c1
• InChI: InChI=1S/C26H27F2N5O4/c1-2-31-24-22(25(35)32(26(31)36)9-4-10-34)33(15-16-11-18(27)13-19(28)12-16)23(30-24)17-7-8-21(29-14-17)37-20-5-3-6-20/h7-8,11-14,20,34H,2-6,9-10,15H2,1H3
• InChIKey: AFUZTECGNGMQDE-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 104.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-(6-cyclobutyloxy-3-pyridinyl)-7-[(3,5-difluorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione (CID 146935372) is 8-(6-cyclobutyloxy-3-pyridinyl)-7-[(3,5-difluorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione.

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

The canonical SMILES for 8-(6-cyclobutyloxy-3-pyridinyl)-7-[(3,5-difluorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione is CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1cc(F)cc(F)c1.

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

The InChIKey is AFUZTECGNGMQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O4/c1-2-31-24-22(25(35)32(26(31)36)9-4-10-34)33(15-16-11-18(27)13-19(28)12-16)23(30-24)17-7-8-21(29-14-17)37-20-5-3-6-20/h7-8,11-14,20,34H,2-6,9-10,15H2,1H3.

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

8-(6-cyclobutyloxy-3-pyridinyl)-7-[(3,5-difluorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione has a molecular weight of 511.53 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(6-cyclobutyloxy-3-pyridinyl)-7-[(3,5-difluorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione is sourced from PubChem (CID 146935372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).