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

C22H26N6O2 — CID 117087785

IUPAC1-[2-[2-(3-acetylphenyl)-6-(propylamino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESCCCNc1nc(-c2cccc(C(C)=O)c2)nc2c1ncn2CCN1CCCC1=O
InChIInChI=1S/C22H26N6O2/c1-3-9-23-21-19-22(28(14-24-19)12-11-27-10-5-8-18(27)30)26-20(25-21)17-7-4-6-16(13-17)15(2)29/h4,6-7,13-14H,3,5,8-12H2,1-2H3,(H,23,25,26)
InChIKeyJBENTUAGDDXRTP-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.14
Rot. Bonds8

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

1-[2-[2-(3-acetylphenyl)-6-(propylamino)purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117087785) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[2-[2-(3-acetylphenyl)-6-(propylamino)purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[2-(3-acetylphenyl)-6-(propylamino)purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117087785
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name1-[2-[2-(3-acetylphenyl)-6-(propylamino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESCCCNc1nc(-c2cccc(C(C)=O)c2)nc2c1ncn2CCN1CCCC1=O
InChIInChI=1S/C22H26N6O2/c1-3-9-23-21-19-22(28(14-24-19)12-11-27-10-5-8-18(27)30)26-20(25-21)17-7-4-6-16(13-17)15(2)29/h4,6-7,13-14H,3,5,8-12H2,1-2H3,(H,23,25,26)
InChIKeyJBENTUAGDDXRTP-UHFFFAOYSA-N
XLogP3.14
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[2-(3-acetylphenyl)-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]ethyl]pyrrolidin-2-one
CID 117086122
N-cyclopropyl-4-[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(propylamino)purin-2-yl]benzamide
CID 117079484
1-[2-[2-chloro-6-(propylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117082328
1-[2-[2-(3-aminophenyl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117081764
1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117080612
1-[3-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117080647
1-[2-[2-(6-methoxy-3-pyridinyl)-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117082665
1-[2-[6-anilino-2-(4-methoxyphenyl)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117084319
1-[3-[6-[2-(4-hydroxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone
CID 117086225
1-[2-[6-(benzylamino)-2-thiophen-2-ylpurin-9-yl]ethyl]pyrrolidin-2-one
CID 117089731
4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-phenylpurin-2-yl]benzamide
CID 117082227
1-[2-[2-(1-benzothiophen-3-yl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117090977

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-acetylphenyl)-6-(propylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[2-(3-acetylphenyl)-6-(propylamino)purin-9-yl]ethyl]pyrrolidin-2-one (CID 117087785) is 1-[2-[2-(3-acetylphenyl)-6-(propylamino)purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[2-(3-acetylphenyl)-6-(propylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[2-(3-acetylphenyl)-6-(propylamino)purin-9-yl]ethyl]pyrrolidin-2-one is CCCNc1nc(-c2cccc(C(C)=O)c2)nc2c1ncn2CCN1CCCC1=O.
What is the InChIKey of 1-[2-[2-(3-acetylphenyl)-6-(propylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is JBENTUAGDDXRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-3-9-23-21-19-22(28(14-24-19)12-11-27-10-5-8-18(27)30)26-20(25-21)17-7-4-6-16(13-17)15(2)29/h4,6-7,13-14H,3,5,8-12H2,1-2H3,(H,23,25,26).
What are the key properties of 1-[2-[2-(3-acetylphenyl)-6-(propylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[2-(3-acetylphenyl)-6-(propylamino)purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 406.49 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-acetylphenyl)-6-(propylamino)purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117087785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).