1-[3-[[8-(quinolin-6-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one

C21H22N8O — CID 117084800

IUPAC1-[3-[[8-(quinolin-6-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1ncnc2nc(Nc3ccc4ncccc4c3)[nH]c12
InChIInChI=1S/C21H22N8O/c30-17-5-2-10-29(17)11-3-9-23-19-18-20(25-13-24-19)28-21(27-18)26-15-6-7-16-14(12-15)4-1-8-22-16/h1,4,6-8,12-13H,2-3,5,9-11H2,(H3,23,24,25,26,27,28)
InChIKeyQQAGWLDMFOZJMT-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.07
Rot. Bonds7

About 1-[3-[[8-(quinolin-6-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[8-(quinolin-6-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117084800) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[3-[[8-(quinolin-6-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[8-(quinolin-6-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117084800
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name1-[3-[[8-(quinolin-6-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1ncnc2nc(Nc3ccc4ncccc4c3)[nH]c12
InChIInChI=1S/C21H22N8O/c30-17-5-2-10-29(17)11-3-9-23-19-18-20(25-13-24-19)28-21(27-18)26-15-6-7-16-14(12-15)4-1-8-22-16/h1,4,6-8,12-13H,2-3,5,9-11H2,(H3,23,24,25,26,27,28)
InChIKeyQQAGWLDMFOZJMT-UHFFFAOYSA-N
XLogP3.07
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[[8-(quinolin-6-ylamino)-7H-purin-6-yl]amino]propyl]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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[8-(quinolin-6-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[8-(quinolin-6-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one (CID 117084800) is 1-[3-[[8-(quinolin-6-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[8-(quinolin-6-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[8-(quinolin-6-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1ncnc2nc(Nc3ccc4ncccc4c3)[nH]c12.
What is the InChIKey of 1-[3-[[8-(quinolin-6-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is QQAGWLDMFOZJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c30-17-5-2-10-29(17)11-3-9-23-19-18-20(25-13-24-19)28-21(27-18)26-15-6-7-16-14(12-15)4-1-8-22-16/h1,4,6-8,12-13H,2-3,5,9-11H2,(H3,23,24,25,26,27,28).
What are the key properties of 1-[3-[[8-(quinolin-6-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[8-(quinolin-6-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 402.46 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[8-(quinolin-6-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117084800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).