1-[3-[[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]amino]propyl]pyrrolidin-2-one

C24H36N8OS — CID 117080093

IUPAC1-[3-[[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]amino]propyl]pyrrolidin-2-one
SMILESCC(C)N(CCNc1nc(NCCCN2CCCC2=O)nc2c1ncn2-c1ccsc1)C(C)C
InChIInChI=1S/C24H36N8OS/c1-17(2)31(18(3)4)13-10-25-22-21-23(32(16-27-21)19-8-14-34-15-19)29-24(28-22)26-9-6-12-30-11-5-7-20(30)33/h8,14-18H,5-7,9-13H2,1-4H3,(H2,25,26,28,29)
InChIKeyAISCHRUGDLMYPG-UHFFFAOYSA-N
MW484.67 g/mol
LogP3.83
Rot. Bonds12

About 1-[3-[[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117080093) has the molecular formula C24H36N8OS and a molecular weight of 484.67 g/mol. Its IUPAC name is 1-[3-[[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117080093
Molecular FormulaC24H36N8OS
Molecular Weight484.67 g/mol
Exact Mass484.27
IUPAC Name1-[3-[[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]amino]propyl]pyrrolidin-2-one
SMILESCC(C)N(CCNc1nc(NCCCN2CCCC2=O)nc2c1ncn2-c1ccsc1)C(C)C
InChIInChI=1S/C24H36N8OS/c1-17(2)31(18(3)4)13-10-25-22-21-23(32(16-27-21)19-8-14-34-15-19)29-24(28-22)26-9-6-12-30-11-5-7-20(30)33/h8,14-18H,5-7,9-13H2,1-4H3,(H2,25,26,28,29)
InChIKeyAISCHRUGDLMYPG-UHFFFAOYSA-N
XLogP3.83
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.67
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[2-(pyrimidin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117081849
1-[3-[[2-(4-imidazol-1-ylanilino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117080874
1-[3-[[6-[2-[di(propan-2-yl)amino]ethylamino]-7H-purin-2-yl]amino]propyl]pyrrolidin-2-one
CID 117078992
[1-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 117080461
1-[3-[[9-phenyl-2-(pyridin-3-ylmethylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117092103
6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-ethyl-9-phenylpurine-2,6-diamine
CID 117091747
1-[3-[[9-propan-2-yl-2-(pyridin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117090692
1-[3-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]propyl]pyrrolidin-2-one
CID 117088721
4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-phenylpurin-2-yl]benzamide
CID 117082227
6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117080037
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-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117081557

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]amino]propyl]pyrrolidin-2-one (CID 117080093) is 1-[3-[[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]amino]propyl]pyrrolidin-2-one is CC(C)N(CCNc1nc(NCCCN2CCCC2=O)nc2c1ncn2-c1ccsc1)C(C)C.
What is the InChIKey of 1-[3-[[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is AISCHRUGDLMYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N8OS/c1-17(2)31(18(3)4)13-10-25-22-21-23(32(16-27-21)19-8-14-34-15-19)29-24(28-22)26-9-6-12-30-11-5-7-20(30)33/h8,14-18H,5-7,9-13H2,1-4H3,(H2,25,26,28,29).
What are the key properties of 1-[3-[[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 484.67 g/mol, XLogP of 3.83, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117080093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).