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

C24H24Cl2N6O2 — CID 4886052

IUPAC7-[(2-chlorophenyl)methyl]-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2Cc1ccccc1Cl
InChIInChI=1S/C24H24Cl2N6O2/c1-29-22-21(23(33)28-24(29)34)32(14-16-5-2-3-8-19(16)26)20(27-22)15-30-9-11-31(12-10-30)18-7-4-6-17(25)13-18/h2-8,13H,9-12,14-15H2,1H3,(H,28,33,34)
InChIKeyOHIPSVWYNXARTA-UHFFFAOYSA-N
MW499.40 g/mol
LogP3.10
Rot. Bonds5

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

7-[(2-chlorophenyl)methyl]-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione (PubChem CID 4886052) has the molecular formula C24H24Cl2N6O2 and a molecular weight of 499.40 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
PubChem CID4886052
Molecular FormulaC24H24Cl2N6O2
Molecular Weight499.40 g/mol
Exact Mass498.13
IUPAC Name7-[(2-chlorophenyl)methyl]-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2Cc1ccccc1Cl
InChIInChI=1S/C24H24Cl2N6O2/c1-29-22-21(23(33)28-24(29)34)32(14-16-5-2-3-8-19(16)26)20(27-22)15-30-9-11-31(12-10-30)18-7-4-6-17(25)13-18/h2-8,13H,9-12,14-15H2,1H3,(H,28,33,34)
InChIKeyOHIPSVWYNXARTA-UHFFFAOYSA-N
XLogP3.10
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione (CID 4886052) is 7-[(2-chlorophenyl)methyl]-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2Cc1ccccc1Cl.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione?
The InChIKey is OHIPSVWYNXARTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N6O2/c1-29-22-21(23(33)28-24(29)34)32(14-16-5-2-3-8-19(16)26)20(27-22)15-30-9-11-31(12-10-30)18-7-4-6-17(25)13-18/h2-8,13H,9-12,14-15H2,1H3,(H,28,33,34).
What are the key properties of 7-[(2-chlorophenyl)methyl]-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione?
7-[(2-chlorophenyl)methyl]-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione has a molecular weight of 499.40 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 4886052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).