4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol

C24H21N5O2S — CID 117084437

IUPAC4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
SMILESCOc1ccc(-c2nc(NCCc3ccc(O)cc3)c3ncn(-c4ccsc4)c3n2)cc1
InChIInChI=1S/C24H21N5O2S/c1-31-20-8-4-17(5-9-20)22-27-23(25-12-10-16-2-6-19(30)7-3-16)21-24(28-22)29(15-26-21)18-11-13-32-14-18/h2-9,11,13-15,30H,10,12H2,1H3,(H,25,27,28)
InChIKeyPVGFLBUZXQRSCU-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.91
Rot. Bonds7

About 4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol

4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol (PubChem CID 117084437) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is 4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
PubChem CID117084437
Molecular FormulaC24H21N5O2S
Molecular Weight443.53 g/mol
Exact Mass443.14
IUPAC Name4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
SMILESCOc1ccc(-c2nc(NCCc3ccc(O)cc3)c3ncn(-c4ccsc4)c3n2)cc1
InChIInChI=1S/C24H21N5O2S/c1-31-20-8-4-17(5-9-20)22-27-23(25-12-10-16-2-6-19(30)7-3-16)21-24(28-22)29(15-26-21)18-11-13-32-14-18/h2-9,11,13-15,30H,10,12H2,1H3,(H,25,27,28)
InChIKeyPVGFLBUZXQRSCU-UHFFFAOYSA-N
XLogP4.91
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol with MolForge

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Related Compounds

2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurin-6-amine
CID 117083110
6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117088360
[4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117091915
[4-[6-[2-(4-hydroxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117081519
4-[2-[[2-[(2-methylpyrazol-3-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117092176
6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine
CID 117087145
4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117086995
N-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine
CID 117081803
2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine
CID 117078951
2-[[2-(3-aminophenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethanol
CID 117091353
N-(2-morpholin-4-ylethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine
CID 117089203
2-chloro-N-propyl-9-thiophen-3-ylpurin-6-amine
CID 117084827

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol (CID 117084437) is 4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol is COc1ccc(-c2nc(NCCc3ccc(O)cc3)c3ncn(-c4ccsc4)c3n2)cc1.
What is the InChIKey of 4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol?
The InChIKey is PVGFLBUZXQRSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S/c1-31-20-8-4-17(5-9-20)22-27-23(25-12-10-16-2-6-19(30)7-3-16)21-24(28-22)29(15-26-21)18-11-13-32-14-18/h2-9,11,13-15,30H,10,12H2,1H3,(H,25,27,28).
What are the key properties of 4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol?
4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol has a molecular weight of 443.53 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol is sourced from PubChem (CID 117084437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).