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

C23H24ClN5O4 — CID 90402795

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

7-[(5-chloro-2-pyridinyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (PubChem CID 90402795) has the molecular formula C23H24ClN5O4 and a molecular weight of 469.93 g/mol. Its IUPAC name is 7-[(5-chloro-2-pyridinyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(5-chloro-2-pyridinyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
• PubChem CID: 90402795
• Molecular Formula: C23H24ClN5O4
• Molecular Weight: 469.93 g/mol
• Exact Mass: 469.15
• IUPAC Name: 7-[(5-chloro-2-pyridinyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
• SMILES: CCc1ccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cn2)cc1
• InChI: InChI=1S/C23H24ClN5O4/c1-3-15-5-9-18(10-6-15)33-22-26-20-19(29(22)14-17-8-7-16(24)13-25-17)21(31)28(11-4-12-30)23(32)27(20)2/h5-10,13,30H,3-4,11-12,14H2,1-2H3
• InChIKey: HACYCPBFRXESGC-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 104.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.93
LogP ≤ 5	2.73
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-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?

The IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (CID 90402795) is 7-[(5-chloro-2-pyridinyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.

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

The canonical SMILES for 7-[(5-chloro-2-pyridinyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is CCc1ccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cn2)cc1.

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

The InChIKey is HACYCPBFRXESGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4/c1-3-15-5-9-18(10-6-15)33-22-26-20-19(29(22)14-17-8-7-16(24)13-25-17)21(31)28(11-4-12-30)23(32)27(20)2/h5-10,13,30H,3-4,11-12,14H2,1-2H3.

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

7-[(5-chloro-2-pyridinyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 469.93 g/mol, XLogP of 2.73, 8 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-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 90402795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).