7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione

C22H22ClN5O4 — CID 90402542

About 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione (PubChem CID 90402542) has the molecular formula C22H22ClN5O4 and a molecular weight of 455.90 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione
• PubChem CID: 90402542
• Molecular Formula: C22H22ClN5O4
• Molecular Weight: 455.90 g/mol
• Exact Mass: 455.14
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione
• SMILES: Cc1ccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cc2)cn1
• InChI: InChI=1S/C22H22ClN5O4/c1-14-4-9-17(12-24-14)32-21-25-19-18(28(21)13-15-5-7-16(23)8-6-15)20(30)27(10-3-11-29)22(31)26(19)2/h4-9,12,29H,3,10-11,13H2,1-2H3
• InChIKey: GIKODLYMWLPEIO-UHFFFAOYSA-N
• XLogP: 2.48
• 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	455.90
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione (CID 90402542) is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione.

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

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione is Cc1ccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cc2)cn1.

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

The InChIKey is GIKODLYMWLPEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4/c1-14-4-9-17(12-24-14)32-21-25-19-18(28(21)13-15-5-7-16(23)8-6-15)20(30)27(10-3-11-29)22(31)26(19)2/h4-9,12,29H,3,10-11,13H2,1-2H3.

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

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione has a molecular weight of 455.90 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione is sourced from PubChem (CID 90402542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).