7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione

C25H27ClN6O2 — CID 666399

IUPAC7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C25H27ClN6O2/c1-28-23-22(24(33)29(2)25(28)34)32(16-18-8-6-7-11-20(18)26)21(27-23)17-30-12-14-31(15-13-30)19-9-4-3-5-10-19/h3-11H,12-17H2,1-2H3
InChIKeyANDRQGTZMPZHEA-UHFFFAOYSA-N
MW478.98 g/mol
LogP2.46
Rot. Bonds5

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

7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione (PubChem CID 666399) has the molecular formula C25H27ClN6O2 and a molecular weight of 478.98 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
PubChem CID666399
Molecular FormulaC25H27ClN6O2
Molecular Weight478.98 g/mol
Exact Mass478.19
IUPAC Name7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C25H27ClN6O2/c1-28-23-22(24(33)29(2)25(28)34)32(16-18-8-6-7-11-20(18)26)21(27-23)17-30-12-14-31(15-13-30)19-9-4-3-5-10-19/h3-11H,12-17H2,1-2H3
InChIKeyANDRQGTZMPZHEA-UHFFFAOYSA-N
XLogP2.46
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione (CID 666399) is 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione is Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2ccccc2Cl)n(C)c1=O.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione?
The InChIKey is ANDRQGTZMPZHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O2/c1-28-23-22(24(33)29(2)25(28)34)32(16-18-8-6-7-11-20(18)26)21(27-23)17-30-12-14-31(15-13-30)19-9-4-3-5-10-19/h3-11H,12-17H2,1-2H3.
What are the key properties of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione?
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione has a molecular weight of 478.98 g/mol, XLogP of 2.46, 5 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-phenylpiperazin-1-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 666399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).