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

C26H29ClN6O2 — CID 667336

IUPAC8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(c4cccc(Cl)c4)CC3)n2CCc2ccccc2)n(C)c1=O
InChIInChI=1S/C26H29ClN6O2/c1-29-24-23(25(34)30(2)26(29)35)33(12-11-19-7-4-3-5-8-19)22(28-24)18-31-13-15-32(16-14-31)21-10-6-9-20(27)17-21/h3-10,17H,11-16,18H2,1-2H3
InChIKeyJYQNFQXKXIGFQC-UHFFFAOYSA-N
MW493.01 g/mol
LogP2.65
Rot. Bonds6

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

8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione (PubChem CID 667336) has the molecular formula C26H29ClN6O2 and a molecular weight of 493.01 g/mol. Its IUPAC name is 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
PubChem CID667336
Molecular FormulaC26H29ClN6O2
Molecular Weight493.01 g/mol
Exact Mass492.20
IUPAC Name8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(c4cccc(Cl)c4)CC3)n2CCc2ccccc2)n(C)c1=O
InChIInChI=1S/C26H29ClN6O2/c1-29-24-23(25(34)30(2)26(29)35)33(12-11-19-7-4-3-5-8-19)22(28-24)18-31-13-15-32(16-14-31)21-10-6-9-20(27)17-21/h3-10,17H,11-16,18H2,1-2H3
InChIKeyJYQNFQXKXIGFQC-UHFFFAOYSA-N
XLogP2.65
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione (CID 667336) is 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(CN3CCN(c4cccc(Cl)c4)CC3)n2CCc2ccccc2)n(C)c1=O.
What is the InChIKey of 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The InChIKey is JYQNFQXKXIGFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O2/c1-29-24-23(25(34)30(2)26(29)35)33(12-11-19-7-4-3-5-8-19)22(28-24)18-31-13-15-32(16-14-31)21-10-6-9-20(27)17-21/h3-10,17H,11-16,18H2,1-2H3.
What are the key properties of 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione has a molecular weight of 493.01 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 667336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).