3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(1-phenylpyrazol-3-yl)propanamide

C25H31N7O3 — CID 55548512

IUPAC3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(1-phenylpyrazol-3-yl)propanamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)Nc1ccn(-c3ccccc3)n1)n2CC(C)C
InChIInChI=1S/C25H31N7O3/c1-4-5-14-30-23-22(24(34)28-25(30)35)31(16-17(2)3)20(27-23)11-12-21(33)26-19-13-15-32(29-19)18-9-7-6-8-10-18/h6-10,13,15,17H,4-5,11-12,14,16H2,1-3H3,(H,26,29,33)(H,28,34,35)
InChIKeyWUEDHNVJNOGSOV-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.10
Rot. Bonds10

About 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(1-phenylpyrazol-3-yl)propanamide

3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(1-phenylpyrazol-3-yl)propanamide (PubChem CID 55548512) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(1-phenylpyrazol-3-yl)propanamide.

Molecular Properties

Compound Name3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(1-phenylpyrazol-3-yl)propanamide
PubChem CID55548512
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Name3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(1-phenylpyrazol-3-yl)propanamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)Nc1ccn(-c3ccccc3)n1)n2CC(C)C
InChIInChI=1S/C25H31N7O3/c1-4-5-14-30-23-22(24(34)28-25(30)35)31(16-17(2)3)20(27-23)11-12-21(33)26-19-13-15-32(29-19)18-9-7-6-8-10-18/h6-10,13,15,17H,4-5,11-12,14,16H2,1-3H3,(H,26,29,33)(H,28,34,35)
InChIKeyWUEDHNVJNOGSOV-UHFFFAOYSA-N
XLogP3.10
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-phenylpyrimidin-5-yl)propanamide
CID 134009321
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-ethyl-N-phenylpropanamide
CID 43025464
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide
CID 27538992
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[3-(N-ethylanilino)propyl]propanamide
CID 27897949
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 30249723
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 26357819
3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione
CID 27671650
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
CID 55732462
benzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate
CID 41350760
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide
CID 30887067
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(1-phenylpyrazol-3-yl)propanamide?
The IUPAC name of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(1-phenylpyrazol-3-yl)propanamide (CID 55548512) is 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(1-phenylpyrazol-3-yl)propanamide.
What is the SMILES notation for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(1-phenylpyrazol-3-yl)propanamide?
The canonical SMILES for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(1-phenylpyrazol-3-yl)propanamide is CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)Nc1ccn(-c3ccccc3)n1)n2CC(C)C.
What is the InChIKey of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(1-phenylpyrazol-3-yl)propanamide?
The InChIKey is WUEDHNVJNOGSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-4-5-14-30-23-22(24(34)28-25(30)35)31(16-17(2)3)20(27-23)11-12-21(33)26-19-13-15-32(29-19)18-9-7-6-8-10-18/h6-10,13,15,17H,4-5,11-12,14,16H2,1-3H3,(H,26,29,33)(H,28,34,35).
What are the key properties of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(1-phenylpyrazol-3-yl)propanamide?
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(1-phenylpyrazol-3-yl)propanamide has a molecular weight of 477.57 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(1-phenylpyrazol-3-yl)propanamide is sourced from PubChem (CID 55548512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).