2-[4-[2-(1,3-dimethyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazin-8-yl)ethyl]phenoxy]-N-pentylacetamide

C25H34N6O4 — CID 155814814

IUPAC2-[4-[2-(1,3-dimethyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazin-8-yl)ethyl]phenoxy]-N-pentylacetamide
SMILESCCCCCNC(=O)COc1ccc(CCN2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)cc1
InChIInChI=1S/C25H34N6O4/c1-4-5-6-12-26-21(32)17-35-19-9-7-18(8-10-19)11-13-30-14-15-31-20(16-30)27-23-22(31)24(33)29(3)25(34)28(23)2/h7-10H,4-6,11-17H2,1-3H3,(H,26,32)
InChIKeyHLOSWCFEEBURBT-UHFFFAOYSA-N
MW482.59 g/mol
LogP1.18
Rot. Bonds10

About 2-[4-[2-(1,3-dimethyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazin-8-yl)ethyl]phenoxy]-N-pentylacetamide

2-[4-[2-(1,3-dimethyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazin-8-yl)ethyl]phenoxy]-N-pentylacetamide (PubChem CID 155814814) has the molecular formula C25H34N6O4 and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-[4-[2-(1,3-dimethyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazin-8-yl)ethyl]phenoxy]-N-pentylacetamide.

Molecular Properties

Compound Name2-[4-[2-(1,3-dimethyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazin-8-yl)ethyl]phenoxy]-N-pentylacetamide
PubChem CID155814814
Molecular FormulaC25H34N6O4
Molecular Weight482.59 g/mol
Exact Mass482.26
IUPAC Name2-[4-[2-(1,3-dimethyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazin-8-yl)ethyl]phenoxy]-N-pentylacetamide
SMILESCCCCCNC(=O)COc1ccc(CCN2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)cc1
InChIInChI=1S/C25H34N6O4/c1-4-5-6-12-26-21(32)17-35-19-9-7-18(8-10-19)11-13-30-14-15-31-20(16-30)27-23-22(31)24(33)29(3)25(34)28(23)2/h7-10H,4-6,11-17H2,1-3H3,(H,26,32)
InChIKeyHLOSWCFEEBURBT-UHFFFAOYSA-N
XLogP1.18
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-dimethyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazin-8-yl)ethyl]phenoxy]-N-pentylacetamide?
The IUPAC name of 2-[4-[2-(1,3-dimethyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazin-8-yl)ethyl]phenoxy]-N-pentylacetamide (CID 155814814) is 2-[4-[2-(1,3-dimethyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazin-8-yl)ethyl]phenoxy]-N-pentylacetamide.
What is the SMILES notation for 2-[4-[2-(1,3-dimethyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazin-8-yl)ethyl]phenoxy]-N-pentylacetamide?
The canonical SMILES for 2-[4-[2-(1,3-dimethyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazin-8-yl)ethyl]phenoxy]-N-pentylacetamide is CCCCCNC(=O)COc1ccc(CCN2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)cc1.
What is the InChIKey of 2-[4-[2-(1,3-dimethyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazin-8-yl)ethyl]phenoxy]-N-pentylacetamide?
The InChIKey is HLOSWCFEEBURBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4/c1-4-5-6-12-26-21(32)17-35-19-9-7-18(8-10-19)11-13-30-14-15-31-20(16-30)27-23-22(31)24(33)29(3)25(34)28(23)2/h7-10H,4-6,11-17H2,1-3H3,(H,26,32).
What are the key properties of 2-[4-[2-(1,3-dimethyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazin-8-yl)ethyl]phenoxy]-N-pentylacetamide?
2-[4-[2-(1,3-dimethyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazin-8-yl)ethyl]phenoxy]-N-pentylacetamide has a molecular weight of 482.59 g/mol, XLogP of 1.18, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,3-dimethyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazin-8-yl)ethyl]phenoxy]-N-pentylacetamide is sourced from PubChem (CID 155814814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).