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

C26H27ClN6O2 — CID 16618578

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

7-[(3-chlorophenyl)methyl]-3-methyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione (PubChem CID 16618578) has the molecular formula C26H27ClN6O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is 7-[(3-chlorophenyl)methyl]-3-methyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(3-chlorophenyl)methyl]-3-methyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione
• PubChem CID: 16618578
• Molecular Formula: C26H27ClN6O2
• Molecular Weight: 491.00 g/mol
• Exact Mass: 490.19
• IUPAC Name: 7-[(3-chlorophenyl)methyl]-3-methyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione
• SMILES: Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C/C=C/c3ccccc3)CC1)n2Cc1cccc(Cl)c1
• InChI: InChI=1S/C26H27ClN6O2/c1-30-23-22(24(34)29-26(30)35)33(18-20-9-5-11-21(27)17-20)25(28-23)32-15-13-31(14-16-32)12-6-10-19-7-3-2-4-8-19/h2-11,17H,12-16,18H2,1H3,(H,29,34,35)/b10-6+
• InChIKey: YKEGPFHSIPRZMH-UXBLZVDNSA-N
• XLogP: 2.96
• TPSA: 79.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.00
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[(3-chlorophenyl)methyl]-3-methyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione (CID 16618578) is 7-[(3-chlorophenyl)methyl]-3-methyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione.

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

The canonical SMILES for 7-[(3-chlorophenyl)methyl]-3-methyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C/C=C/c3ccccc3)CC1)n2Cc1cccc(Cl)c1.

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

The InChIKey is YKEGPFHSIPRZMH-UXBLZVDNSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-30-23-22(24(34)29-26(30)35)33(18-20-9-5-11-21(27)17-20)25(28-23)32-15-13-31(14-16-32)12-6-10-19-7-3-2-4-8-19/h2-11,17H,12-16,18H2,1H3,(H,29,34,35)/b10-6+.

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

7-[(3-chlorophenyl)methyl]-3-methyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione has a molecular weight of 491.00 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-chlorophenyl)methyl]-3-methyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione is sourced from PubChem (CID 16618578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).