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

C27H28ClFN6O2 — CID 89203897

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

7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione (PubChem CID 89203897) has the molecular formula C27H28ClFN6O2 and a molecular weight of 523.01 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione
• PubChem CID: 89203897
• Molecular Formula: C27H28ClFN6O2
• Molecular Weight: 523.01 g/mol
• Exact Mass: 522.19
• IUPAC Name: 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione
• SMILES: Cn1c(=O)c2c(nc(N3CCN(C/C=C/c4ccccc4)CC3)n2Cc2c(F)cccc2Cl)n(C)c1=O
• InChI: InChI=1S/C27H28ClFN6O2/c1-31-24-23(25(36)32(2)27(31)37)35(18-20-21(28)11-6-12-22(20)29)26(30-24)34-16-14-33(15-17-34)13-7-10-19-8-4-3-5-9-19/h3-12H,13-18H2,1-2H3/b10-7+
• InChIKey: IUAKRZVLHHCJNY-JXMROGBWSA-N
• XLogP: 3.11
• TPSA: 68.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.01
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione (CID 89203897) is 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione.

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

The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione is Cn1c(=O)c2c(nc(N3CCN(C/C=C/c4ccccc4)CC3)n2Cc2c(F)cccc2Cl)n(C)c1=O.

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

The InChIKey is IUAKRZVLHHCJNY-JXMROGBWSA-N. The full InChI is InChI=1S/C27H28ClFN6O2/c1-31-24-23(25(36)32(2)27(31)37)35(18-20-21(28)11-6-12-22(20)29)26(30-24)34-16-14-33(15-17-34)13-7-10-19-8-4-3-5-9-19/h3-12H,13-18H2,1-2H3/b10-7+.

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

7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione has a molecular weight of 523.01 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione is sourced from PubChem (CID 89203897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).