8-(6-cyclohexyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione

C29H34FN5O4 — CID 147186581

About 8-(6-cyclohexyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione

8-(6-cyclohexyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione (PubChem CID 147186581) has the molecular formula C29H34FN5O4 and a molecular weight of 535.62 g/mol. Its IUPAC name is 8-(6-cyclohexyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 8-(6-cyclohexyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione
• PubChem CID: 147186581
• Molecular Formula: C29H34FN5O4
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.26
• IUPAC Name: 8-(6-cyclohexyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione
• SMILES: CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCCCC3)nc1C)n2Cc1ccc(F)cc1
• InChI: InChI=1S/C29H34FN5O4/c1-3-33-27-25(28(37)34(29(33)38)16-7-17-36)35(18-20-10-12-21(30)13-11-20)26(32-27)23-14-15-24(31-19(23)2)39-22-8-5-4-6-9-22/h10-15,22,36H,3-9,16-18H2,1-2H3
• InChIKey: CAPLWRQAEHGHTA-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 104.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-(6-cyclohexyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione?

The IUPAC name of 8-(6-cyclohexyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione (CID 147186581) is 8-(6-cyclohexyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione.

What is the SMILES notation for 8-(6-cyclohexyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione?

The canonical SMILES for 8-(6-cyclohexyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione is CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCCCC3)nc1C)n2Cc1ccc(F)cc1.

What is the InChIKey of 8-(6-cyclohexyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione?

The InChIKey is CAPLWRQAEHGHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O4/c1-3-33-27-25(28(37)34(29(33)38)16-7-17-36)35(18-20-10-12-21(30)13-11-20)26(32-27)23-14-15-24(31-19(23)2)39-22-8-5-4-6-9-22/h10-15,22,36H,3-9,16-18H2,1-2H3.

What are the key properties of 8-(6-cyclohexyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione?

8-(6-cyclohexyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione has a molecular weight of 535.62 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(6-cyclohexyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione is sourced from PubChem (CID 147186581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).