1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one

C22H28N10O2 — CID 117084307

IUPAC1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(Nc2ccncn2)nc2c1ncn2CCN1CCCC1=O
InChIInChI=1S/C22H28N10O2/c33-17-4-1-9-30(17)11-3-7-24-20-19-21(29-22(28-20)27-16-6-8-23-14-25-16)32(15-26-19)13-12-31-10-2-5-18(31)34/h6,8,14-15H,1-5,7,9-13H2,(H2,23,24,25,27,28,29)
InChIKeyWRHOAXBMFJSZJJ-UHFFFAOYSA-N
MW464.53 g/mol
LogP1.41
Rot. Bonds10

About 1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117084307) has the molecular formula C22H28N10O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117084307
Molecular FormulaC22H28N10O2
Molecular Weight464.53 g/mol
Exact Mass464.24
IUPAC Name1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(Nc2ccncn2)nc2c1ncn2CCN1CCCC1=O
InChIInChI=1S/C22H28N10O2/c33-17-4-1-9-30(17)11-3-7-24-20-19-21(29-22(28-20)27-16-6-8-23-14-25-16)32(15-26-19)13-12-31-10-2-5-18(31)34/h6,8,14-15H,1-5,7,9-13H2,(H2,23,24,25,27,28,29)
InChIKeyWRHOAXBMFJSZJJ-UHFFFAOYSA-N
XLogP1.41
TPSA134.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[9-cyclohexyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117082553
1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(pyrimidin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117086525
1-[3-[[2-(pyrimidin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117081849
N-[4-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide
CID 117079969
1-[3-[[9-propan-2-yl-2-(pyridin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117090692
1-[3-[[9-cyclohexyl-2-(pyrazin-2-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117085284
1-[3-[[2-amino-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117081350
1-[2-[2-[(2-methylpyrazol-3-yl)amino]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117092064
1-[3-[[9-cyclohexyl-2-(isoquinolin-1-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117090151
1-[3-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117083786
1-[2-[2-chloro-6-(propylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117082328
1-[3-[[9-phenyl-2-(pyridin-3-ylmethylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117092103

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one (CID 117084307) is 1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1nc(Nc2ccncn2)nc2c1ncn2CCN1CCCC1=O.
What is the InChIKey of 1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is WRHOAXBMFJSZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N10O2/c33-17-4-1-9-30(17)11-3-7-24-20-19-21(29-22(28-20)27-16-6-8-23-14-25-16)32(15-26-19)13-12-31-10-2-5-18(31)34/h6,8,14-15H,1-5,7,9-13H2,(H2,23,24,25,27,28,29).
What are the key properties of 1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 464.53 g/mol, XLogP of 1.41, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117084307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).