1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide

C25H33FN6O3 — CID 55842336

IUPAC1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCC(C(=O)NCCc3ccccc3F)CC1)n2C
InChIInChI=1S/C25H33FN6O3/c1-3-4-13-32-22-21(24(34)29-25(32)35)30(2)20(28-22)16-31-14-10-18(11-15-31)23(33)27-12-9-17-7-5-6-8-19(17)26/h5-8,18H,3-4,9-16H2,1-2H3,(H,27,33)(H,29,34,35)
InChIKeyPNXLYILJVKFASM-UHFFFAOYSA-N
MW484.58 g/mol
LogP1.93
Rot. Bonds9

About 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide

1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide (PubChem CID 55842336) has the molecular formula C25H33FN6O3 and a molecular weight of 484.58 g/mol. Its IUPAC name is 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
PubChem CID55842336
Molecular FormulaC25H33FN6O3
Molecular Weight484.58 g/mol
Exact Mass484.26
IUPAC Name1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCC(C(=O)NCCc3ccccc3F)CC1)n2C
InChIInChI=1S/C25H33FN6O3/c1-3-4-13-32-22-21(24(34)29-25(32)35)30(2)20(28-22)16-31-14-10-18(11-15-31)23(33)27-12-9-17-7-5-6-8-19(17)26/h5-8,18H,3-4,9-16H2,1-2H3,(H,27,33)(H,29,34,35)
InChIKeyPNXLYILJVKFASM-UHFFFAOYSA-N
XLogP1.93
TPSA105.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide with MolForge

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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
3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 110020258
3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione
CID 110879697
1-acetyl-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 9268566
1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]-N-ethylpiperidine-3-carboxamide
CID 48937739
N-[2-(2-fluorophenyl)ethyl]-1-propylsulfonylpiperidine-4-carboxamide
CID 113004651
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 51110328
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 47039591
3-butyl-7-methyl-8-[(4-methyl-2-phenylpiperazin-1-yl)methyl]purine-2,6-dione
CID 112801949
N-[2-(2-fluorophenyl)ethyl]-1-[(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 55861856
N-[2-(2-fluorophenyl)ethyl]-1-(2-pyridin-2-ylethyl)piperidine-4-carboxamide
CID 47056014
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,6-difluorophenyl)propanamide
CID 55345889

Frequently Asked Questions

What is the IUPAC name of 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide (CID 55842336) is 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCC(C(=O)NCCc3ccccc3F)CC1)n2C.
What is the InChIKey of 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is PNXLYILJVKFASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O3/c1-3-4-13-32-22-21(24(34)29-25(32)35)30(2)20(28-22)16-31-14-10-18(11-15-31)23(33)27-12-9-17-7-5-6-8-19(17)26/h5-8,18H,3-4,9-16H2,1-2H3,(H,27,33)(H,29,34,35).
What are the key properties of 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide?
1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 484.58 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 55842336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).