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

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Related Compounds

6-N-benzyl-8-N-quinolin-6-yl-7H-purine-6,8-diamine
CID 117087853
1-[3-[[9-cyclohexyl-2-(quinolin-6-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117082308
6-N-[2-(4-methoxyphenyl)ethyl]-8-N-quinolin-6-yl-7H-purine-6,8-diamine
CID 117088681
1-(3-quinolin-6-yloxypropyl)pyrrolidin-2-one
CID 94696788
1-[3-[[2-(pyrimidin-2-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117080695
1-[2-[6-amino-2-(quinolin-6-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117086924
1-[3-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]propyl]pyrrolidin-2-one
CID 2022681
2-(quinolin-6-ylamino)-1,7-dihydropurin-6-one
CID 135998458
1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one
CID 166204581
1-[3-([1,3]oxazolo[4,5-b]pyridin-2-ylamino)propyl]pyrrolidin-2-one
CID 110244926
1-[3-[[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117091420
1-[3-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117081234

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).