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

C27H29ClN6O2 — CID 17071837

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

7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione (PubChem CID 17071837) has the molecular formula C27H29ClN6O2 and a molecular weight of 505.02 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione
• PubChem CID: 17071837
• Molecular Formula: C27H29ClN6O2
• Molecular Weight: 505.02 g/mol
• Exact Mass: 504.20
• IUPAC Name: 7-[(2-chlorophenyl)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)n2Cc2ccccc2Cl)n(C)c1=O
• InChI: InChI=1S/C27H29ClN6O2/c1-30-24-23(25(35)31(2)27(30)36)34(19-21-12-6-7-13-22(21)28)26(29-24)33-17-15-32(16-18-33)14-8-11-20-9-4-3-5-10-20/h3-13H,14-19H2,1-2H3/b11-8+
• InChIKey: HAIMVUFPEDOEFE-DHZHZOJOSA-N
• XLogP: 2.97
• TPSA: 68.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.02
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione (CID 17071837) is 7-[(2-chlorophenyl)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-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione?

The canonical SMILES for 7-[(2-chlorophenyl)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)n2Cc2ccccc2Cl)n(C)c1=O.

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

The InChIKey is HAIMVUFPEDOEFE-DHZHZOJOSA-N. The full InChI is InChI=1S/C27H29ClN6O2/c1-30-24-23(25(35)31(2)27(30)36)34(19-21-12-6-7-13-22(21)28)26(29-24)33-17-15-32(16-18-33)14-8-11-20-9-4-3-5-10-20/h3-13H,14-19H2,1-2H3/b11-8+.

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

7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione has a molecular weight of 505.02 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione is sourced from PubChem (CID 17071837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).