7-[(5-chloro-2-pyridinyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

C21H19ClFN5O4 — CID 90402896

About 7-[(5-chloro-2-pyridinyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

7-[(5-chloro-2-pyridinyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (PubChem CID 90402896) has the molecular formula C21H19ClFN5O4 and a molecular weight of 459.87 g/mol. Its IUPAC name is 7-[(5-chloro-2-pyridinyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(5-chloro-2-pyridinyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
• PubChem CID: 90402896
• Molecular Formula: C21H19ClFN5O4
• Molecular Weight: 459.87 g/mol
• Exact Mass: 459.11
• IUPAC Name: 7-[(5-chloro-2-pyridinyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
• SMILES: Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccc(F)cc1)n2Cc1ccc(Cl)cn1
• InChI: InChI=1S/C21H19ClFN5O4/c1-26-18-17(19(30)27(21(26)31)9-2-10-29)28(12-15-6-3-13(22)11-24-15)20(25-18)32-16-7-4-14(23)5-8-16/h3-8,11,29H,2,9-10,12H2,1H3
• InChIKey: VZZVBXWGXWDHOP-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 104.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.87
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?

The IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (CID 90402896) is 7-[(5-chloro-2-pyridinyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.

What is the SMILES notation for 7-[(5-chloro-2-pyridinyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?

The canonical SMILES for 7-[(5-chloro-2-pyridinyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccc(F)cc1)n2Cc1ccc(Cl)cn1.

What is the InChIKey of 7-[(5-chloro-2-pyridinyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?

The InChIKey is VZZVBXWGXWDHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O4/c1-26-18-17(19(30)27(21(26)31)9-2-10-29)28(12-15-6-3-13(22)11-24-15)20(25-18)32-16-7-4-14(23)5-8-16/h3-8,11,29H,2,9-10,12H2,1H3.

What are the key properties of 7-[(5-chloro-2-pyridinyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?

7-[(5-chloro-2-pyridinyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 459.87 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(5-chloro-2-pyridinyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 90402896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).