7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione

C27H32N6O4 — CID 987034

About 7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione

7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione (PubChem CID 987034) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is 7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
• PubChem CID: 987034
• Molecular Formula: C27H32N6O4
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.25
• IUPAC Name: 7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
• SMILES: Cc1ccccc1OC[C@H](O)Cn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C27H32N6O4/c1-19-9-7-8-12-22(19)37-18-21(34)17-33-23-24(29(2)27(36)30(3)25(23)35)28-26(33)32-15-13-31(14-16-32)20-10-5-4-6-11-20/h4-12,21,34H,13-18H2,1-3H3/t21-/m1/s1
• InChIKey: GCFQONNJAZHNFU-OAQYLSRUSA-N
• XLogP: 1.51
• TPSA: 97.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione?

The IUPAC name of 7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione (CID 987034) is 7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione.

What is the SMILES notation for 7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione?

The canonical SMILES for 7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione is Cc1ccccc1OC[C@H](O)Cn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C.

What is the InChIKey of 7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione?

The InChIKey is GCFQONNJAZHNFU-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-19-9-7-8-12-22(19)37-18-21(34)17-33-23-24(29(2)27(36)30(3)25(23)35)28-26(33)32-15-13-31(14-16-32)20-10-5-4-6-11-20/h4-12,21,34H,13-18H2,1-3H3/t21-/m1/s1.

What are the key properties of 7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione?

7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione has a molecular weight of 504.59 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione is sourced from PubChem (CID 987034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).