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

C20H25ClN6O2 — CID 4898223

IUPAC7-[(2-chlorophenyl)methyl]-8-[(4-ethylpiperazin-1-yl)methyl]-3-methylpurine-2,6-dione
SMILESCCN1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)CC1
InChIInChI=1S/C20H25ClN6O2/c1-3-25-8-10-26(11-9-25)13-16-22-18-17(19(28)23-20(29)24(18)2)27(16)12-14-6-4-5-7-15(14)21/h4-7H,3,8-13H2,1-2H3,(H,23,28,29)
InChIKeyCVVXOVVAPZYCEX-UHFFFAOYSA-N
MW416.91 g/mol
LogP1.26
Rot. Bonds5

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

7-[(2-chlorophenyl)methyl]-8-[(4-ethylpiperazin-1-yl)methyl]-3-methylpurine-2,6-dione (PubChem CID 4898223) has the molecular formula C20H25ClN6O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-8-[(4-ethylpiperazin-1-yl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-8-[(4-ethylpiperazin-1-yl)methyl]-3-methylpurine-2,6-dione
PubChem CID4898223
Molecular FormulaC20H25ClN6O2
Molecular Weight416.91 g/mol
Exact Mass416.17
IUPAC Name7-[(2-chlorophenyl)methyl]-8-[(4-ethylpiperazin-1-yl)methyl]-3-methylpurine-2,6-dione
SMILESCCN1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)CC1
InChIInChI=1S/C20H25ClN6O2/c1-3-25-8-10-26(11-9-25)13-16-22-18-17(19(28)23-20(29)24(18)2)27(16)12-14-6-4-5-7-15(14)21/h4-7H,3,8-13H2,1-2H3,(H,23,28,29)
InChIKeyCVVXOVVAPZYCEX-UHFFFAOYSA-N
XLogP1.26
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 4902750
8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 4894605
7-[(2-chlorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione
CID 29054725
8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 666833
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-1-yl)purine-2,6-dione
CID 6485093
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-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 16810668
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7080041
7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
CID 4897081
4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]-N-ethylpiperazine-1-carboxamide
CID 121370462
7-[(2-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
CID 18523857
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 7-[(2-chlorophenyl)methyl]-8-[(4-ethylpiperazin-1-yl)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-8-[(4-ethylpiperazin-1-yl)methyl]-3-methylpurine-2,6-dione (CID 4898223) is 7-[(2-chlorophenyl)methyl]-8-[(4-ethylpiperazin-1-yl)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-8-[(4-ethylpiperazin-1-yl)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-8-[(4-ethylpiperazin-1-yl)methyl]-3-methylpurine-2,6-dione is CCN1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)CC1.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-8-[(4-ethylpiperazin-1-yl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is CVVXOVVAPZYCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O2/c1-3-25-8-10-26(11-9-25)13-16-22-18-17(19(28)23-20(29)24(18)2)27(16)12-14-6-4-5-7-15(14)21/h4-7H,3,8-13H2,1-2H3,(H,23,28,29).
What are the key properties of 7-[(2-chlorophenyl)methyl]-8-[(4-ethylpiperazin-1-yl)methyl]-3-methylpurine-2,6-dione?
7-[(2-chlorophenyl)methyl]-8-[(4-ethylpiperazin-1-yl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 416.91 g/mol, XLogP of 1.26, 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-ethylpiperazin-1-yl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 4898223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).