2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide

C18H20ClN7O3 — CID 22029432

IUPAC2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide
SMILESCn1c(=O)n(CC(N)=O)c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl
InChIInChI=1S/C18H20ClN7O3/c1-23-15-14(16(28)25(18(23)29)10-13(20)27)26(12-5-3-2-4-11(12)19)17(22-15)24-8-6-21-7-9-24/h2-5,21H,6-10H2,1H3,(H2,20,27)
InChIKeyCHAFNKFTCQWCAK-UHFFFAOYSA-N
MW417.86 g/mol
LogP-0.57
Rot. Bonds4

About 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide

2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide (PubChem CID 22029432) has the molecular formula C18H20ClN7O3 and a molecular weight of 417.86 g/mol. Its IUPAC name is 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide.

Molecular Properties

Compound Name2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide
PubChem CID22029432
Molecular FormulaC18H20ClN7O3
Molecular Weight417.86 g/mol
Exact Mass417.13
IUPAC Name2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide
SMILESCn1c(=O)n(CC(N)=O)c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl
InChIInChI=1S/C18H20ClN7O3/c1-23-15-14(16(28)25(18(23)29)10-13(20)27)26(12-5-3-2-4-11(12)19)17(22-15)24-8-6-21-7-9-24/h2-5,21H,6-10H2,1H3,(H2,20,27)
InChIKeyCHAFNKFTCQWCAK-UHFFFAOYSA-N
XLogP-0.57
TPSA120.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid
CID 22029835
2-[7-(2-methoxyphenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetic acid
CID 22029407
2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetamide
CID 6484601
7-(2-methoxyphenyl)-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione
CID 22029482
methyl 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoate
CID 22029727
1,3-dimethyl-7-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029882
2-[8-(2-chlorophenyl)-7-(4-chlorophenyl)-3-methyl-2,6-dioxopurin-1-yl]acetamide
CID 156714338
7-(2-methoxyphenyl)-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029444
7-(2-chlorophenyl)-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029491
2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetamide
CID 4278932
tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate
CID 23536949
2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetonitrile
CID 22029534

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide?
The IUPAC name of 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide (CID 22029432) is 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide.
What is the SMILES notation for 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide?
The canonical SMILES for 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide is Cn1c(=O)n(CC(N)=O)c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl.
What is the InChIKey of 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide?
The InChIKey is CHAFNKFTCQWCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN7O3/c1-23-15-14(16(28)25(18(23)29)10-13(20)27)26(12-5-3-2-4-11(12)19)17(22-15)24-8-6-21-7-9-24/h2-5,21H,6-10H2,1H3,(H2,20,27).
What are the key properties of 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide?
2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide has a molecular weight of 417.86 g/mol, XLogP of -0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide is sourced from PubChem (CID 22029432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).