2-[[2-(3-aminophenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethanol

C17H16N6OS — CID 117091353

IUPAC2-[[2-(3-aminophenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethanol
SMILESNc1cccc(-c2nc(NCCO)c3ncn(-c4ccsc4)c3n2)c1
InChIInChI=1S/C17H16N6OS/c18-12-3-1-2-11(8-12)15-21-16(19-5-6-24)14-17(22-15)23(10-20-14)13-4-7-25-9-13/h1-4,7-10,24H,5-6,18H2,(H,19,21,22)
InChIKeyYLFSBRALXVSHHN-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.53
Rot. Bonds5

About 2-[[2-(3-aminophenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethanol

2-[[2-(3-aminophenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethanol (PubChem CID 117091353) has the molecular formula C17H16N6OS and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-[[2-(3-aminophenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-(3-aminophenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethanol
PubChem CID117091353
Molecular FormulaC17H16N6OS
Molecular Weight352.42 g/mol
Exact Mass352.11
IUPAC Name2-[[2-(3-aminophenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethanol
SMILESNc1cccc(-c2nc(NCCO)c3ncn(-c4ccsc4)c3n2)c1
InChIInChI=1S/C17H16N6OS/c18-12-3-1-2-11(8-12)15-21-16(19-5-6-24)14-17(22-15)23(10-20-14)13-4-7-25-9-13/h1-4,7-10,24H,5-6,18H2,(H,19,21,22)
InChIKeyYLFSBRALXVSHHN-UHFFFAOYSA-N
XLogP2.53
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurin-6-amine
CID 117083110
2-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]ethanol
CID 117080503
N-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine
CID 117081803
N-(2-morpholin-4-ylethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine
CID 117089203
1-[3-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]ethanone
CID 117086080
4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117084437
2-[(9-phenyl-2-thiophen-2-ylpurin-6-yl)amino]ethanol
CID 117090590
2-chloro-N-propyl-9-thiophen-3-ylpurin-6-amine
CID 117084827
2-(3-aminophenyl)-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117092309
[4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117079256
2-[[2-(3-aminophenyl)-5-methylpyrimidin-4-yl]amino]ethanol
CID 117094665
1-(3-aminophenyl)-3-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]urea
CID 46891169

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-aminophenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethanol?
The IUPAC name of 2-[[2-(3-aminophenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethanol (CID 117091353) is 2-[[2-(3-aminophenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-(3-aminophenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethanol?
The canonical SMILES for 2-[[2-(3-aminophenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethanol is Nc1cccc(-c2nc(NCCO)c3ncn(-c4ccsc4)c3n2)c1.
What is the InChIKey of 2-[[2-(3-aminophenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethanol?
The InChIKey is YLFSBRALXVSHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6OS/c18-12-3-1-2-11(8-12)15-21-16(19-5-6-24)14-17(22-15)23(10-20-14)13-4-7-25-9-13/h1-4,7-10,24H,5-6,18H2,(H,19,21,22).
What are the key properties of 2-[[2-(3-aminophenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethanol?
2-[[2-(3-aminophenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethanol has a molecular weight of 352.42 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-aminophenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethanol is sourced from PubChem (CID 117091353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).