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

C26H29ClN6O2 — CID 5310123

IUPAC8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2CCCc1ccccc1
InChIInChI=1S/C26H29ClN6O2/c1-30-24-23(25(34)29-26(30)35)33(12-6-9-19-7-3-2-4-8-19)22(28-24)18-31-13-15-32(16-14-31)21-11-5-10-20(27)17-21/h2-5,7-8,10-11,17H,6,9,12-16,18H2,1H3,(H,29,34,35)
InChIKeyKNQLHOYIHDNZEX-UHFFFAOYSA-N
MW493.01 g/mol
LogP3.03
Rot. Bonds7

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

8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione (PubChem CID 5310123) 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]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
PubChem CID5310123
Molecular FormulaC26H29ClN6O2
Molecular Weight493.01 g/mol
Exact Mass492.20
IUPAC Name8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2CCCc1ccccc1
InChIInChI=1S/C26H29ClN6O2/c1-30-24-23(25(34)29-26(30)35)33(12-6-9-19-7-3-2-4-8-19)22(28-24)18-31-13-15-32(16-14-31)21-11-5-10-20(27)17-21/h2-5,7-8,10-11,17H,6,9,12-16,18H2,1H3,(H,29,34,35)
InChIKeyKNQLHOYIHDNZEX-UHFFFAOYSA-N
XLogP3.03
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The IUPAC name of 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione (CID 5310123) is 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The canonical SMILES for 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2CCCc1ccccc1.
What is the InChIKey of 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The InChIKey is KNQLHOYIHDNZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O2/c1-30-24-23(25(34)29-26(30)35)33(12-6-9-19-7-3-2-4-8-19)22(28-24)18-31-13-15-32(16-14-31)21-11-5-10-20(27)17-21/h2-5,7-8,10-11,17H,6,9,12-16,18H2,1H3,(H,29,34,35).
What are the key properties of 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione has a molecular weight of 493.01 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 5310123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).