2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide

C20H33N7O4 — CID 55432347

IUPAC2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(CC(=O)NCCOC)CC1)n2C
InChIInChI=1S/C20H33N7O4/c1-4-5-7-27-18-17(19(29)23-20(27)30)24(2)15(22-18)13-25-8-10-26(11-9-25)14-16(28)21-6-12-31-3/h4-14H2,1-3H3,(H,21,28)(H,23,29,30)
InChIKeySRJZPQKFGONGAS-UHFFFAOYSA-N
MW435.53 g/mol
LogP-0.90
Rot. Bonds10

About 2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide

2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 55432347) has the molecular formula C20H33N7O4 and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID55432347
Molecular FormulaC20H33N7O4
Molecular Weight435.53 g/mol
Exact Mass435.26
IUPAC Name2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(CC(=O)NCCOC)CC1)n2C
InChIInChI=1S/C20H33N7O4/c1-4-5-7-27-18-17(19(29)23-20(27)30)24(2)15(22-18)13-25-8-10-26(11-9-25)14-16(28)21-6-12-31-3/h4-14H2,1-3H3,(H,21,28)(H,23,29,30)
InChIKeySRJZPQKFGONGAS-UHFFFAOYSA-N
XLogP-0.90
TPSA117.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 55411091
ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate
CID 47011027
3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55489138
3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione
CID 110879697
3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 110020258
1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55842336
3-butyl-8-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55544059
ethyl 4-[(7-butyl-3-methyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate
CID 3241068
methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-cyano-6-oxopyridine-3-carboxylate
CID 55578202
3-butyl-8-[[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55837660
3-butyl-8-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpurine-2,6-dione
CID 55401996
3-(3-methoxypropyl)-7-methyl-2,6-dioxopurine-8-carboxylic acid
CID 82464324

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide (CID 55432347) is 2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(CC(=O)NCCOC)CC1)n2C.
What is the InChIKey of 2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is SRJZPQKFGONGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O4/c1-4-5-7-27-18-17(19(29)23-20(27)30)24(2)15(22-18)13-25-8-10-26(11-9-25)14-16(28)21-6-12-31-3/h4-14H2,1-3H3,(H,21,28)(H,23,29,30).
What are the key properties of 2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 435.53 g/mol, XLogP of -0.90, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 55432347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).