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1-[2-[2-(3-acetylphenyl)-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]ethyl]pyrrolidin-2-one

C28H30N6O3 — CID 117086122

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[2-[2-(3-acetylphenyl)-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]ethyl]pyrrolidin-2-one
SMILESCOc1ccc(CCNc2nc(-c3cccc(C(C)=O)c3)nc3c2ncn3CCN2CCCC2=O)cc1
InChIInChI=1S/C28H30N6O3/c1-19(35)21-5-3-6-22(17-21)26-31-27(29-13-12-20-8-10-23(37-2)11-9-20)25-28(32-26)34(18-30-25)16-15-33-14-4-7-24(33)36/h3,5-6,8-11,17-18H,4,7,12-16H2,1-2H3,(H,29,31,32)
InChIKeyFNJHKPDGGUVQJI-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.98
Rot. Bonds10

About 1-[2-[2-(3-acetylphenyl)-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]ethyl]pyrrolidin-2-one

1-[2-[2-(3-acetylphenyl)-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117086122) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 1-[2-[2-(3-acetylphenyl)-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[2-(3-acetylphenyl)-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117086122
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name1-[2-[2-(3-acetylphenyl)-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]ethyl]pyrrolidin-2-one
SMILESCOc1ccc(CCNc2nc(-c3cccc(C(C)=O)c3)nc3c2ncn3CCN2CCCC2=O)cc1
InChIInChI=1S/C28H30N6O3/c1-19(35)21-5-3-6-22(17-21)26-31-27(29-13-12-20-8-10-23(37-2)11-9-20)25-28(32-26)34(18-30-25)16-15-33-14-4-7-24(33)36/h3,5-6,8-11,17-18H,4,7,12-16H2,1-2H3,(H,29,31,32)
InChIKeyFNJHKPDGGUVQJI-UHFFFAOYSA-N
XLogP3.98
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-acetylphenyl)-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[2-(3-acetylphenyl)-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]ethyl]pyrrolidin-2-one (CID 117086122) is 1-[2-[2-(3-acetylphenyl)-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[2-(3-acetylphenyl)-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[2-(3-acetylphenyl)-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]ethyl]pyrrolidin-2-one is COc1ccc(CCNc2nc(-c3cccc(C(C)=O)c3)nc3c2ncn3CCN2CCCC2=O)cc1.
What is the InChIKey of 1-[2-[2-(3-acetylphenyl)-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is FNJHKPDGGUVQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-19(35)21-5-3-6-22(17-21)26-31-27(29-13-12-20-8-10-23(37-2)11-9-20)25-28(32-26)34(18-30-25)16-15-33-14-4-7-24(33)36/h3,5-6,8-11,17-18H,4,7,12-16H2,1-2H3,(H,29,31,32).
What are the key properties of 1-[2-[2-(3-acetylphenyl)-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[2-(3-acetylphenyl)-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 498.59 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-acetylphenyl)-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117086122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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