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

C25H27ClN6O2 — CID 4902750

IUPAC8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(Cc3ccccc3)CC1)n2Cc1ccccc1Cl
InChIInChI=1S/C25H27ClN6O2/c1-29-23-22(24(33)28-25(29)34)32(16-19-9-5-6-10-20(19)26)21(27-23)17-31-13-11-30(12-14-31)15-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3,(H,28,33,34)
InChIKeyWDJTUVYCBIZIAN-UHFFFAOYSA-N
MW478.98 g/mol
LogP2.44
Rot. Bonds6

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

8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione (PubChem CID 4902750) has the molecular formula C25H27ClN6O2 and a molecular weight of 478.98 g/mol. Its IUPAC name is 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
PubChem CID4902750
Molecular FormulaC25H27ClN6O2
Molecular Weight478.98 g/mol
Exact Mass478.19
IUPAC Name8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(Cc3ccccc3)CC1)n2Cc1ccccc1Cl
InChIInChI=1S/C25H27ClN6O2/c1-29-23-22(24(33)28-25(29)34)32(16-19-9-5-6-10-20(19)26)21(27-23)17-31-13-11-30(12-14-31)15-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3,(H,28,33,34)
InChIKeyWDJTUVYCBIZIAN-UHFFFAOYSA-N
XLogP2.44
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(2-chlorophenyl)methyl]-8-[(4-ethylpiperazin-1-yl)methyl]-3-methylpurine-2,6-dione
CID 4898223
7-[(2-chlorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione
CID 29054725
7-[(2-chlorophenyl)methyl]-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 16810668
8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 4894605
7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione
CID 4901472
7-[(2-chlorophenyl)methyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 986806
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-1-yl)purine-2,6-dione
CID 6485093
8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 3243067
7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
CID 4897081
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7080041
8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 666833
7-[(4-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
CID 82018567

Frequently Asked Questions

What is the IUPAC name of 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione (CID 4902750) is 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(Cc3ccccc3)CC1)n2Cc1ccccc1Cl.
What is the InChIKey of 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is WDJTUVYCBIZIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O2/c1-29-23-22(24(33)28-25(29)34)32(16-19-9-5-6-10-20(19)26)21(27-23)17-31-13-11-30(12-14-31)15-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3,(H,28,33,34).
What are the key properties of 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 478.98 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 4902750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).