7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]purine-2,6-dione

C27H27ClN6O3 — CID 17072213

About 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]purine-2,6-dione (PubChem CID 17072213) has the molecular formula C27H27ClN6O3 and a molecular weight of 519.01 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]purine-2,6-dione
• PubChem CID: 17072213
• Molecular Formula: C27H27ClN6O3
• Molecular Weight: 519.01 g/mol
• Exact Mass: 518.18
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]purine-2,6-dione
• SMILES: Cn1c(=O)c2c(nc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O
• InChI: InChI=1S/C27H27ClN6O3/c1-30-24-23(25(36)31(2)27(30)37)34(18-20-8-11-21(28)12-9-20)26(29-24)33-16-14-32(15-17-33)22(35)13-10-19-6-4-3-5-7-19/h3-13H,14-18H2,1-2H3/b13-10+
• InChIKey: YHOHYRUAEQXSEZ-JLHYYAGUSA-N
• XLogP: 2.50
• TPSA: 85.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.01
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]purine-2,6-dione?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]purine-2,6-dione (CID 17072213) is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]purine-2,6-dione.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]purine-2,6-dione?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]purine-2,6-dione is Cn1c(=O)c2c(nc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O.

What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]purine-2,6-dione?

The InChIKey is YHOHYRUAEQXSEZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H27ClN6O3/c1-30-24-23(25(36)31(2)27(30)37)34(18-20-8-11-21(28)12-9-20)26(29-24)33-16-14-32(15-17-33)22(35)13-10-19-6-4-3-5-7-19/h3-13H,14-18H2,1-2H3/b13-10+.

What are the key properties of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]purine-2,6-dione?

7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]purine-2,6-dione has a molecular weight of 519.01 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]purine-2,6-dione is sourced from PubChem (CID 17072213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).