8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione

C26H29ClN6O2 — CID 3245092

IUPAC8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCc1ccc(Cl)cc1N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)CC1
InChIInChI=1S/C26H29ClN6O2/c1-18-8-9-20(27)16-21(18)32-14-12-31(13-15-32)17-22-28-24-23(25(34)29-26(35)30(24)2)33(22)11-10-19-6-4-3-5-7-19/h3-9,16H,10-15,17H2,1-2H3,(H,29,34,35)
InChIKeyDMXSESYFIYHLOH-UHFFFAOYSA-N
MW493.01 g/mol
LogP2.95
Rot. Bonds6

About 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione

8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione (PubChem CID 3245092) has the molecular formula C26H29ClN6O2 and a molecular weight of 493.01 g/mol. Its IUPAC name is 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
PubChem CID3245092
Molecular FormulaC26H29ClN6O2
Molecular Weight493.01 g/mol
Exact Mass492.20
IUPAC Name8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCc1ccc(Cl)cc1N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)CC1
InChIInChI=1S/C26H29ClN6O2/c1-18-8-9-20(27)16-21(18)32-14-12-31(13-15-32)17-22-28-24-23(25(34)29-26(35)30(24)2)33(22)11-10-19-6-4-3-5-7-19/h3-9,16H,10-15,17H2,1-2H3,(H,29,34,35)
InChIKeyDMXSESYFIYHLOH-UHFFFAOYSA-N
XLogP2.95
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione (CID 3245092) is 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione is Cc1ccc(Cl)cc1N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)CC1.
What is the InChIKey of 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
The InChIKey is DMXSESYFIYHLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O2/c1-18-8-9-20(27)16-21(18)32-14-12-31(13-15-32)17-22-28-24-23(25(34)29-26(35)30(24)2)33(22)11-10-19-6-4-3-5-7-19/h3-9,16H,10-15,17H2,1-2H3,(H,29,34,35).
What are the key properties of 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione has a molecular weight of 493.01 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 3245092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).