1-[3-[[2-(pyrimidin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one

C20H21N9OS — CID 117081849

IUPAC1-[3-[[2-(pyrimidin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(Nc2ccncn2)nc2c1ncn2-c1ccsc1
InChIInChI=1S/C20H21N9OS/c30-16-3-1-8-28(16)9-2-6-22-18-17-19(29(13-24-17)14-5-10-31-11-14)27-20(26-18)25-15-4-7-21-12-23-15/h4-5,7,10-13H,1-3,6,8-9H2,(H2,21,22,23,25,26,27)
InChIKeyOUQZRBNNIWCOCG-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.84
Rot. Bonds8

About 1-[3-[[2-(pyrimidin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[2-(pyrimidin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117081849) has the molecular formula C20H21N9OS and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-[3-[[2-(pyrimidin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-(pyrimidin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117081849
Molecular FormulaC20H21N9OS
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC Name1-[3-[[2-(pyrimidin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(Nc2ccncn2)nc2c1ncn2-c1ccsc1
InChIInChI=1S/C20H21N9OS/c30-16-3-1-8-28(16)9-2-6-22-18-17-19(29(13-24-17)14-5-10-31-11-14)27-20(26-18)25-15-4-7-21-12-23-15/h4-5,7,10-13H,1-3,6,8-9H2,(H2,21,22,23,25,26,27)
InChIKeyOUQZRBNNIWCOCG-UHFFFAOYSA-N
XLogP2.84
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[3-[[2-(pyrimidin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[3-[[2-(4-imidazol-1-ylanilino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117080874
1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117084307
1-[3-[[9-cyclohexyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117082553
1-[3-[[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]amino]propyl]pyrrolidin-2-one
CID 117080093
1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(pyrimidin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117086525
1-[3-[[9-phenyl-2-(pyridin-3-ylmethylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117092103
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
N-[4-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide
CID 117079969
1-[3-[[2-amino-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117081350
6-N-(2-phenoxyethyl)-2-N-pyridin-2-yl-9-thiophen-3-ylpurine-2,6-diamine
CID 117093044
6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117080037

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(pyrimidin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-(pyrimidin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one (CID 117081849) is 1-[3-[[2-(pyrimidin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-(pyrimidin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-(pyrimidin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1nc(Nc2ccncn2)nc2c1ncn2-c1ccsc1.
What is the InChIKey of 1-[3-[[2-(pyrimidin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is OUQZRBNNIWCOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N9OS/c30-16-3-1-8-28(16)9-2-6-22-18-17-19(29(13-24-17)14-5-10-31-11-14)27-20(26-18)25-15-4-7-21-12-23-15/h4-5,7,10-13H,1-3,6,8-9H2,(H2,21,22,23,25,26,27).
What are the key properties of 1-[3-[[2-(pyrimidin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-(pyrimidin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 435.52 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(pyrimidin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117081849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).