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

C18H21N7O — CID 117091724

IUPAC1-[3-[(8-anilino-7H-purin-6-yl)amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1ncnc2nc(Nc3ccccc3)[nH]c12
InChIInChI=1S/C18H21N7O/c26-14-8-4-10-25(14)11-5-9-19-16-15-17(21-12-20-16)24-18(23-15)22-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2,(H3,19,20,21,22,23,24)
InChIKeyHOQAEPKPIUPFDK-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.52
Rot. Bonds7

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

1-[3-[(8-anilino-7H-purin-6-yl)amino]propyl]pyrrolidin-2-one (PubChem CID 117091724) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-[3-[(8-anilino-7H-purin-6-yl)amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(8-anilino-7H-purin-6-yl)amino]propyl]pyrrolidin-2-one
PubChem CID117091724
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name1-[3-[(8-anilino-7H-purin-6-yl)amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1ncnc2nc(Nc3ccccc3)[nH]c12
InChIInChI=1S/C18H21N7O/c26-14-8-4-10-25(14)11-5-9-19-16-15-17(21-12-20-16)24-18(23-15)22-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2,(H3,19,20,21,22,23,24)
InChIKeyHOQAEPKPIUPFDK-UHFFFAOYSA-N
XLogP2.52
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[8-(quinolin-6-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117084800
1-[3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one
CID 4684625
1-[3-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]propyl]pyrrolidin-2-one
CID 2022681
1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one
CID 166204581
1-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117093882
1-[3-[[2-(pyrimidin-2-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117080695
1-[3-[[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 4557199
1-[3-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one
CID 56760644
1-[3-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117081234
4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-phenylpurin-2-yl]benzamide
CID 117082227
1-[3-[[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 4580981
1-[3-[[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117091420

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(8-anilino-7H-purin-6-yl)amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(8-anilino-7H-purin-6-yl)amino]propyl]pyrrolidin-2-one (CID 117091724) is 1-[3-[(8-anilino-7H-purin-6-yl)amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(8-anilino-7H-purin-6-yl)amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(8-anilino-7H-purin-6-yl)amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1ncnc2nc(Nc3ccccc3)[nH]c12.
What is the InChIKey of 1-[3-[(8-anilino-7H-purin-6-yl)amino]propyl]pyrrolidin-2-one?
The InChIKey is HOQAEPKPIUPFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O/c26-14-8-4-10-25(14)11-5-9-19-16-15-17(21-12-20-16)24-18(23-15)22-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2,(H3,19,20,21,22,23,24).
What are the key properties of 1-[3-[(8-anilino-7H-purin-6-yl)amino]propyl]pyrrolidin-2-one?
1-[3-[(8-anilino-7H-purin-6-yl)amino]propyl]pyrrolidin-2-one has a molecular weight of 351.41 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(8-anilino-7H-purin-6-yl)amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117091724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).