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

C23H28F2N6O4 — CID 55544059

IUPAC3-butyl-8-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(C(=O)c3ccccc3OC(F)F)CC1)n2C
InChIInChI=1S/C23H28F2N6O4/c1-3-4-9-31-19-18(20(32)27-23(31)34)28(2)17(26-19)14-29-10-12-30(13-11-29)21(33)15-7-5-6-8-16(15)35-22(24)25/h5-8,22H,3-4,9-14H2,1-2H3,(H,27,32,34)
InChIKeyJLVGYXPVGPNDOE-UHFFFAOYSA-N
MW490.51 g/mol
LogP1.78
Rot. Bonds8

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

3-butyl-8-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione (PubChem CID 55544059) has the molecular formula C23H28F2N6O4 and a molecular weight of 490.51 g/mol. Its IUPAC name is 3-butyl-8-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
PubChem CID55544059
Molecular FormulaC23H28F2N6O4
Molecular Weight490.51 g/mol
Exact Mass490.21
IUPAC Name3-butyl-8-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(C(=O)c3ccccc3OC(F)F)CC1)n2C
InChIInChI=1S/C23H28F2N6O4/c1-3-4-9-31-19-18(20(32)27-23(31)34)28(2)17(26-19)14-29-10-12-30(13-11-29)21(33)15-7-5-6-8-16(15)35-22(24)25/h5-8,22H,3-4,9-14H2,1-2H3,(H,27,32,34)
InChIKeyJLVGYXPVGPNDOE-UHFFFAOYSA-N
XLogP1.78
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-butyl-8-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55489138
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
2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 55432347
1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55842336
3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 110020258
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55393985
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-ethylsulfonylbenzoate
CID 55404246
ethyl 4-[(7-butyl-3-methyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate
CID 3241068
3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione
CID 110879697
3-butyl-8-[[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55837660
3-butyl-7-methyl-8-[(4-methyl-2-phenylpiperazin-1-yl)methyl]purine-2,6-dione
CID 112801949

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione?
The IUPAC name of 3-butyl-8-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione (CID 55544059) is 3-butyl-8-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-8-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione?
The canonical SMILES for 3-butyl-8-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(C(=O)c3ccccc3OC(F)F)CC1)n2C.
What is the InChIKey of 3-butyl-8-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione?
The InChIKey is JLVGYXPVGPNDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N6O4/c1-3-4-9-31-19-18(20(32)27-23(31)34)28(2)17(26-19)14-29-10-12-30(13-11-29)21(33)15-7-5-6-8-16(15)35-22(24)25/h5-8,22H,3-4,9-14H2,1-2H3,(H,27,32,34).
What are the key properties of 3-butyl-8-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione?
3-butyl-8-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione has a molecular weight of 490.51 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione is sourced from PubChem (CID 55544059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).