1-[2-[6-(benzylamino)-2-[3-(dimethylamino)anilino]purin-9-yl]ethyl]pyrrolidin-2-one

C26H30N8O — CID 117079929

IUPAC1-[2-[6-(benzylamino)-2-[3-(dimethylamino)anilino]purin-9-yl]ethyl]pyrrolidin-2-one
SMILESCN(C)c1cccc(Nc2nc(NCc3ccccc3)c3ncn(CCN4CCCC4=O)c3n2)c1
InChIInChI=1S/C26H30N8O/c1-32(2)21-11-6-10-20(16-21)29-26-30-24(27-17-19-8-4-3-5-9-19)23-25(31-26)34(18-28-23)15-14-33-13-7-12-22(33)35/h3-6,8-11,16,18H,7,12-15,17H2,1-2H3,(H2,27,29,30,31)
InChIKeyNXYQUDJTCRIHHJ-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.87
Rot. Bonds9

About 1-[2-[6-(benzylamino)-2-[3-(dimethylamino)anilino]purin-9-yl]ethyl]pyrrolidin-2-one

1-[2-[6-(benzylamino)-2-[3-(dimethylamino)anilino]purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117079929) has the molecular formula C26H30N8O and a molecular weight of 470.58 g/mol. Its IUPAC name is 1-[2-[6-(benzylamino)-2-[3-(dimethylamino)anilino]purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[6-(benzylamino)-2-[3-(dimethylamino)anilino]purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117079929
Molecular FormulaC26H30N8O
Molecular Weight470.58 g/mol
Exact Mass470.25
IUPAC Name1-[2-[6-(benzylamino)-2-[3-(dimethylamino)anilino]purin-9-yl]ethyl]pyrrolidin-2-one
SMILESCN(C)c1cccc(Nc2nc(NCc3ccccc3)c3ncn(CCN4CCCC4=O)c3n2)c1
InChIInChI=1S/C26H30N8O/c1-32(2)21-11-6-10-20(16-21)29-26-30-24(27-17-19-8-4-3-5-9-19)23-25(31-26)34(18-28-23)15-14-33-13-7-12-22(33)35/h3-6,8-11,16,18H,7,12-15,17H2,1-2H3,(H2,27,29,30,31)
InChIKeyNXYQUDJTCRIHHJ-UHFFFAOYSA-N
XLogP3.87
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-[6-(benzylamino)-2-[3-(dimethylamino)anilino]purin-9-yl]ethyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[2-(3-aminophenyl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117081764
1-[2-(6-amino-2-anilinopurin-9-yl)ethyl]pyrrolidin-2-one
CID 117093175
1-[2-[6-(benzylamino)-2-thiophen-2-ylpurin-9-yl]ethyl]pyrrolidin-2-one
CID 117089731
1-[2-[2-(1-benzothiophen-3-yl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117090977
1-[2-[2-[(2-methylpyrazol-3-yl)amino]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117092064
2-N-[3-(dimethylamino)phenyl]-6-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine
CID 117086163
1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(3,4,5-trimethoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117080041
6-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117091108
1-[2-[6-amino-2-(quinolin-6-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117086924
1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117084307
1-[2-[6-anilino-2-(4-methoxyphenyl)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117084319
1-[3-[[9-phenyl-2-(pyridin-3-ylmethylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117092103

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(benzylamino)-2-[3-(dimethylamino)anilino]purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[6-(benzylamino)-2-[3-(dimethylamino)anilino]purin-9-yl]ethyl]pyrrolidin-2-one (CID 117079929) is 1-[2-[6-(benzylamino)-2-[3-(dimethylamino)anilino]purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[6-(benzylamino)-2-[3-(dimethylamino)anilino]purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[6-(benzylamino)-2-[3-(dimethylamino)anilino]purin-9-yl]ethyl]pyrrolidin-2-one is CN(C)c1cccc(Nc2nc(NCc3ccccc3)c3ncn(CCN4CCCC4=O)c3n2)c1.
What is the InChIKey of 1-[2-[6-(benzylamino)-2-[3-(dimethylamino)anilino]purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is NXYQUDJTCRIHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O/c1-32(2)21-11-6-10-20(16-21)29-26-30-24(27-17-19-8-4-3-5-9-19)23-25(31-26)34(18-28-23)15-14-33-13-7-12-22(33)35/h3-6,8-11,16,18H,7,12-15,17H2,1-2H3,(H2,27,29,30,31).
What are the key properties of 1-[2-[6-(benzylamino)-2-[3-(dimethylamino)anilino]purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[6-(benzylamino)-2-[3-(dimethylamino)anilino]purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 470.58 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(benzylamino)-2-[3-(dimethylamino)anilino]purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117079929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).