2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurin-6-amine

C24H22N6OS — CID 117083110

IUPAC2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurin-6-amine
SMILESCOc1ccc(CCNc2nc(-c3cccc(N)c3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C24H22N6OS/c1-31-20-7-5-16(6-8-20)9-11-26-23-21-24(30(15-27-21)19-10-12-32-14-19)29-22(28-23)17-3-2-4-18(25)13-17/h2-8,10,12-15H,9,11,25H2,1H3,(H,26,28,29)
InChIKeyROTQWGLUTIHOAW-UHFFFAOYSA-N
MW442.55 g/mol
LogP4.79
Rot. Bonds7

About 2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurin-6-amine

2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurin-6-amine (PubChem CID 117083110) has the molecular formula C24H22N6OS and a molecular weight of 442.55 g/mol. Its IUPAC name is 2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurin-6-amine.

Molecular Properties

Compound Name2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurin-6-amine
PubChem CID117083110
Molecular FormulaC24H22N6OS
Molecular Weight442.55 g/mol
Exact Mass442.16
IUPAC Name2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurin-6-amine
SMILESCOc1ccc(CCNc2nc(-c3cccc(N)c3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C24H22N6OS/c1-31-20-7-5-16(6-8-20)9-11-26-23-21-24(30(15-27-21)19-10-12-32-14-19)29-22(28-23)17-3-2-4-18(25)13-17/h2-8,10,12-15H,9,11,25H2,1H3,(H,26,28,29)
InChIKeyROTQWGLUTIHOAW-UHFFFAOYSA-N
XLogP4.79
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117084437
2-[[2-(3-aminophenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethanol
CID 117091353
6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117088360
N-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine
CID 117081803
6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine
CID 117087145
2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine
CID 117078951
[4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117091915
4-[2-[[2-(3-aminophenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117083893
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
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurin-6-amine?
The IUPAC name of 2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurin-6-amine (CID 117083110) is 2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurin-6-amine.
What is the SMILES notation for 2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurin-6-amine?
The canonical SMILES for 2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurin-6-amine is COc1ccc(CCNc2nc(-c3cccc(N)c3)nc3c2ncn3-c2ccsc2)cc1.
What is the InChIKey of 2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurin-6-amine?
The InChIKey is ROTQWGLUTIHOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6OS/c1-31-20-7-5-16(6-8-20)9-11-26-23-21-24(30(15-27-21)19-10-12-32-14-19)29-22(28-23)17-3-2-4-18(25)13-17/h2-8,10,12-15H,9,11,25H2,1H3,(H,26,28,29).
What are the key properties of 2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurin-6-amine?
2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurin-6-amine has a molecular weight of 442.55 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurin-6-amine is sourced from PubChem (CID 117083110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).