1-[3-[[2-(pyrimidin-4-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one

C16H19N9O — CID 117080331

IUPAC1-[3-[[2-(pyrimidin-4-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(Nc2ccncn2)nc2nc[nH]c12
InChIInChI=1S/C16H19N9O/c26-12-3-1-7-25(12)8-2-5-18-14-13-15(21-10-20-13)24-16(23-14)22-11-4-6-17-9-19-11/h4,6,9-10H,1-3,5,7-8H2,(H3,17,18,19,20,21,22,23,24)
InChIKeyYUEQUXNKCAWHSB-UHFFFAOYSA-N
MW353.39 g/mol
LogP1.31
Rot. Bonds7

About 1-[3-[[2-(pyrimidin-4-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[2-(pyrimidin-4-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117080331) has the molecular formula C16H19N9O and a molecular weight of 353.39 g/mol. Its IUPAC name is 1-[3-[[2-(pyrimidin-4-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-(pyrimidin-4-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117080331
Molecular FormulaC16H19N9O
Molecular Weight353.39 g/mol
Exact Mass353.17
IUPAC Name1-[3-[[2-(pyrimidin-4-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(Nc2ccncn2)nc2nc[nH]c12
InChIInChI=1S/C16H19N9O/c26-12-3-1-7-25(12)8-2-5-18-14-13-15(21-10-20-13)24-16(23-14)22-11-4-6-17-9-19-11/h4,6,9-10H,1-3,5,7-8H2,(H3,17,18,19,20,21,22,23,24)
InChIKeyYUEQUXNKCAWHSB-UHFFFAOYSA-N
XLogP1.31
TPSA124.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(pyrimidin-4-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-(pyrimidin-4-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one (CID 117080331) is 1-[3-[[2-(pyrimidin-4-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-(pyrimidin-4-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-(pyrimidin-4-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1nc(Nc2ccncn2)nc2nc[nH]c12.
What is the InChIKey of 1-[3-[[2-(pyrimidin-4-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is YUEQUXNKCAWHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N9O/c26-12-3-1-7-25(12)8-2-5-18-14-13-15(21-10-20-13)24-16(23-14)22-11-4-6-17-9-19-11/h4,6,9-10H,1-3,5,7-8H2,(H3,17,18,19,20,21,22,23,24).
What are the key properties of 1-[3-[[2-(pyrimidin-4-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-(pyrimidin-4-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 353.39 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(pyrimidin-4-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117080331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).