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

C25H25N9OS — CID 117080874

IUPAC1-[3-[[2-(4-imidazol-1-ylanilino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(Nc2ccc(-n3ccnc3)cc2)nc2c1ncn2-c1ccsc1
InChIInChI=1S/C25H25N9OS/c35-21-3-1-11-32(21)12-2-9-27-23-22-24(34(17-28-22)20-8-14-36-15-20)31-25(30-23)29-18-4-6-19(7-5-18)33-13-10-26-16-33/h4-8,10,13-17H,1-3,9,11-12H2,(H2,27,29,30,31)
InChIKeyFEXQMSMDHIDQOG-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.23
Rot. Bonds9

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

1-[3-[[2-(4-imidazol-1-ylanilino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117080874) has the molecular formula C25H25N9OS and a molecular weight of 499.60 g/mol. Its IUPAC name is 1-[3-[[2-(4-imidazol-1-ylanilino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-(4-imidazol-1-ylanilino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117080874
Molecular FormulaC25H25N9OS
Molecular Weight499.60 g/mol
Exact Mass499.19
IUPAC Name1-[3-[[2-(4-imidazol-1-ylanilino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(Nc2ccc(-n3ccnc3)cc2)nc2c1ncn2-c1ccsc1
InChIInChI=1S/C25H25N9OS/c35-21-3-1-11-32(21)12-2-9-27-23-22-24(34(17-28-22)20-8-14-36-15-20)31-25(30-23)29-18-4-6-19(7-5-18)33-13-10-26-16-33/h4-8,10,13-17H,1-3,9,11-12H2,(H2,27,29,30,31)
InChIKeyFEXQMSMDHIDQOG-UHFFFAOYSA-N
XLogP4.23
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.23
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-(4-imidazol-1-ylanilino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one with MolForge

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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-[[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]amino]propyl]pyrrolidin-2-one
CID 117080093
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
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-[[9-cyclohexyl-2-(pyrazin-2-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117085284
6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine
CID 117087145
1-[3-[[9-cyclohexyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117082553
1-[3-[[9-cyclohexyl-2-(quinolin-6-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117082308
N-[4-[[2-(pyridin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide
CID 117090451
1-[3-[[9-cyclohexyl-2-(isoquinolin-1-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117090151

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(4-imidazol-1-ylanilino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-(4-imidazol-1-ylanilino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one (CID 117080874) is 1-[3-[[2-(4-imidazol-1-ylanilino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-(4-imidazol-1-ylanilino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-(4-imidazol-1-ylanilino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1nc(Nc2ccc(-n3ccnc3)cc2)nc2c1ncn2-c1ccsc1.
What is the InChIKey of 1-[3-[[2-(4-imidazol-1-ylanilino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is FEXQMSMDHIDQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9OS/c35-21-3-1-11-32(21)12-2-9-27-23-22-24(34(17-28-22)20-8-14-36-15-20)31-25(30-23)29-18-4-6-19(7-5-18)33-13-10-26-16-33/h4-8,10,13-17H,1-3,9,11-12H2,(H2,27,29,30,31).
What are the key properties of 1-[3-[[2-(4-imidazol-1-ylanilino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-(4-imidazol-1-ylanilino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 499.60 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(4-imidazol-1-ylanilino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117080874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).