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

C24H25N7O — CID 117081764

IUPAC1-[2-[2-(3-aminophenyl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESNc1cccc(-c2nc(NCc3ccccc3)c3ncn(CCN4CCCC4=O)c3n2)c1
InChIInChI=1S/C24H25N7O/c25-19-9-4-8-18(14-19)22-28-23(26-15-17-6-2-1-3-7-17)21-24(29-22)31(16-27-21)13-12-30-11-5-10-20(30)32/h1-4,6-9,14,16H,5,10-13,15,25H2,(H,26,28,29)
InChIKeyVAUQWGPIENSNCM-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.31
Rot. Bonds7

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

1-[2-[2-(3-aminophenyl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117081764) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-[2-[2-(3-aminophenyl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[2-(3-aminophenyl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117081764
Molecular FormulaC24H25N7O
Molecular Weight427.51 g/mol
Exact Mass427.21
IUPAC Name1-[2-[2-(3-aminophenyl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESNc1cccc(-c2nc(NCc3ccccc3)c3ncn(CCN4CCCC4=O)c3n2)c1
InChIInChI=1S/C24H25N7O/c25-19-9-4-8-18(14-19)22-28-23(26-15-17-6-2-1-3-7-17)21-24(29-22)31(16-27-21)13-12-30-11-5-10-20(30)32/h1-4,6-9,14,16H,5,10-13,15,25H2,(H,26,28,29)
InChIKeyVAUQWGPIENSNCM-UHFFFAOYSA-N
XLogP3.31
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[3-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117080647
1-[2-[2-(3-acetylphenyl)-6-(propylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117087785
1-[2-[6-(benzylamino)-2-[3-(dimethylamino)anilino]purin-9-yl]ethyl]pyrrolidin-2-one
CID 117079929
1-[2-[6-anilino-2-(4-methoxyphenyl)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117084319
1-[2-[2-(3-acetylphenyl)-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]ethyl]pyrrolidin-2-one
CID 117086122
1-[2-[2-(6-methoxy-3-pyridinyl)-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117082665
2-(3-aminophenyl)-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117092309
1-[2-(6-amino-2-anilinopurin-9-yl)ethyl]pyrrolidin-2-one
CID 117093175
1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117080612
N-cyclopropyl-4-[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(propylamino)purin-2-yl]benzamide
CID 117079484

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-aminophenyl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[2-(3-aminophenyl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one (CID 117081764) is 1-[2-[2-(3-aminophenyl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[2-(3-aminophenyl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[2-(3-aminophenyl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one is Nc1cccc(-c2nc(NCc3ccccc3)c3ncn(CCN4CCCC4=O)c3n2)c1.
What is the InChIKey of 1-[2-[2-(3-aminophenyl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is VAUQWGPIENSNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O/c25-19-9-4-8-18(14-19)22-28-23(26-15-17-6-2-1-3-7-17)21-24(29-22)31(16-27-21)13-12-30-11-5-10-20(30)32/h1-4,6-9,14,16H,5,10-13,15,25H2,(H,26,28,29).
What are the key properties of 1-[2-[2-(3-aminophenyl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[2-(3-aminophenyl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 427.51 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-aminophenyl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117081764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).