3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide

C25H32N8O3 — CID 30887067

IUPAC3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide
SMILESCCCCCn1c(CCC(=O)Nc2cccnc2-n2cccn2)nc2c1c(=O)[nH]c(=O)n2CCCC
InChIInChI=1S/C25H32N8O3/c1-3-5-7-16-31-19(29-23-21(31)24(35)30-25(36)32(23)15-6-4-2)11-12-20(34)28-18-10-8-13-26-22(18)33-17-9-14-27-33/h8-10,13-14,17H,3-7,11-12,15-16H2,1-2H3,(H,28,34)(H,30,35,36)
InChIKeyZDGKSJUCOCILGY-UHFFFAOYSA-N
MW492.58 g/mol
LogP3.03
Rot. Bonds12

About 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide

3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide (PubChem CID 30887067) has the molecular formula C25H32N8O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide.

Molecular Properties

Compound Name3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide
PubChem CID30887067
Molecular FormulaC25H32N8O3
Molecular Weight492.58 g/mol
Exact Mass492.26
IUPAC Name3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide
SMILESCCCCCn1c(CCC(=O)Nc2cccnc2-n2cccn2)nc2c1c(=O)[nH]c(=O)n2CCCC
InChIInChI=1S/C25H32N8O3/c1-3-5-7-16-31-19(29-23-21(31)24(35)30-25(36)32(23)15-6-4-2)11-12-20(34)28-18-10-8-13-26-22(18)33-17-9-14-27-33/h8-10,13-14,17H,3-7,11-12,15-16H2,1-2H3,(H,28,34)(H,30,35,36)
InChIKeyZDGKSJUCOCILGY-UHFFFAOYSA-N
XLogP3.03
TPSA132.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.03
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

3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-quinolin-5-ylpropanamide
CID 26242280
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-methoxyphenyl)propanamide
CID 26914779
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,6-difluorophenyl)propanamide
CID 55345889
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 27554231
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(5-fluoro-2-methylphenyl)propanamide
CID 26410612
methyl 4-[3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoylamino]benzoate
CID 26098092
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(1-phenylpyrazol-3-yl)propanamide
CID 55548512
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 26864801
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
CID 25334695
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 26357819
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-phenylpyrimidin-5-yl)propanamide
CID 134009321
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(4-methylcyclohexyl)propanamide
CID 42997489

Frequently Asked Questions

What is the IUPAC name of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide?
The IUPAC name of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide (CID 30887067) is 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide.
What is the SMILES notation for 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide?
The canonical SMILES for 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide is CCCCCn1c(CCC(=O)Nc2cccnc2-n2cccn2)nc2c1c(=O)[nH]c(=O)n2CCCC.
What is the InChIKey of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide?
The InChIKey is ZDGKSJUCOCILGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O3/c1-3-5-7-16-31-19(29-23-21(31)24(35)30-25(36)32(23)15-6-4-2)11-12-20(34)28-18-10-8-13-26-22(18)33-17-9-14-27-33/h8-10,13-14,17H,3-7,11-12,15-16H2,1-2H3,(H,28,34)(H,30,35,36).
What are the key properties of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide?
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide has a molecular weight of 492.58 g/mol, XLogP of 3.03, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide is sourced from PubChem (CID 30887067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).