2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-pyridin-3-ylacetamide

C24H26N6O5 — CID 45271363

IUPAC2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-pyridin-3-ylacetamide
SMILESCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4cccnc4)cc3)nc2n(CCCOC)c1=O
InChIInChI=1S/C24H26N6O5/c1-3-29-23(32)20-22(30(24(29)33)12-5-13-34-2)28-21(27-20)16-7-9-18(10-8-16)35-15-19(31)26-17-6-4-11-25-14-17/h4,6-11,14H,3,5,12-13,15H2,1-2H3,(H,26,31)(H,27,28)
InChIKeyATJXEJOSDSEZMI-UHFFFAOYSA-N
MW478.51 g/mol
LogP2.02
Rot. Bonds10

About 2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-pyridin-3-ylacetamide

2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-pyridin-3-ylacetamide (PubChem CID 45271363) has the molecular formula C24H26N6O5 and a molecular weight of 478.51 g/mol. Its IUPAC name is 2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-pyridin-3-ylacetamide
PubChem CID45271363
Molecular FormulaC24H26N6O5
Molecular Weight478.51 g/mol
Exact Mass478.20
IUPAC Name2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-pyridin-3-ylacetamide
SMILESCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4cccnc4)cc3)nc2n(CCCOC)c1=O
InChIInChI=1S/C24H26N6O5/c1-3-29-23(32)20-22(30(24(29)33)12-5-13-34-2)28-21(27-20)16-7-9-18(10-8-16)35-15-19(31)26-17-6-4-11-25-14-17/h4,6-11,14H,3,5,12-13,15H2,1-2H3,(H,26,31)(H,27,28)
InChIKeyATJXEJOSDSEZMI-UHFFFAOYSA-N
XLogP2.02
TPSA133.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 52.02
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-pyridin-3-ylacetamide?
The IUPAC name of 2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-pyridin-3-ylacetamide (CID 45271363) is 2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-pyridin-3-ylacetamide is CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4cccnc4)cc3)nc2n(CCCOC)c1=O.
What is the InChIKey of 2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-pyridin-3-ylacetamide?
The InChIKey is ATJXEJOSDSEZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O5/c1-3-29-23(32)20-22(30(24(29)33)12-5-13-34-2)28-21(27-20)16-7-9-18(10-8-16)35-15-19(31)26-17-6-4-11-25-14-17/h4,6-11,14H,3,5,12-13,15H2,1-2H3,(H,26,31)(H,27,28).
What are the key properties of 2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-pyridin-3-ylacetamide?
2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-pyridin-3-ylacetamide has a molecular weight of 478.51 g/mol, XLogP of 2.02, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-pyridin-3-ylacetamide is sourced from PubChem (CID 45271363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).