6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine

C27H28N6O4S — CID 117088360

IUPAC6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
SMILESCOc1ccc(CCNc2nc(Nc3cc(OC)c(OC)c(OC)c3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C27H28N6O4S/c1-34-20-7-5-17(6-8-20)9-11-28-25-23-26(33(16-29-23)19-10-12-38-15-19)32-27(31-25)30-18-13-21(35-2)24(37-4)22(14-18)36-3/h5-8,10,12-16H,9,11H2,1-4H3,(H2,28,30,31,32)
InChIKeySSKOFUVEJQQOTQ-UHFFFAOYSA-N
MW532.63 g/mol
LogP5.31
Rot. Bonds11

About 6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine

6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine (PubChem CID 117088360) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is 6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
PubChem CID117088360
Molecular FormulaC27H28N6O4S
Molecular Weight532.63 g/mol
Exact Mass532.19
IUPAC Name6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
SMILESCOc1ccc(CCNc2nc(Nc3cc(OC)c(OC)c(OC)c3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C27H28N6O4S/c1-34-20-7-5-17(6-8-20)9-11-28-25-23-26(33(16-29-23)19-10-12-38-15-19)32-27(31-25)30-18-13-21(35-2)24(37-4)22(14-18)36-3/h5-8,10,12-16H,9,11H2,1-4H3,(H2,28,30,31,32)
InChIKeySSKOFUVEJQQOTQ-UHFFFAOYSA-N
XLogP5.31
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine
CID 117087145
2-N-(pyridin-3-ylmethyl)-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117079553
4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117084437
2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurin-6-amine
CID 117083110
2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine
CID 117078951
6-N-(1-benzylpiperidin-4-yl)-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117083348
4-[2-[[2-[(2-methylpyrazol-3-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117092176
4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117086995
6-N-(2-phenoxyethyl)-2-N-pyridin-2-yl-9-thiophen-3-ylpurine-2,6-diamine
CID 117093044
2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine
CID 117084059
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-phenylpurine-2,6-diamine
CID 117094626
[1-[9-thiophen-3-yl-6-(3,4,5-trimethoxyanilino)purin-2-yl]pyrrolidin-2-yl]methanol
CID 117085577

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The IUPAC name of 6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine (CID 117088360) is 6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine.
What is the SMILES notation for 6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The canonical SMILES for 6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine is COc1ccc(CCNc2nc(Nc3cc(OC)c(OC)c(OC)c3)nc3c2ncn3-c2ccsc2)cc1.
What is the InChIKey of 6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The InChIKey is SSKOFUVEJQQOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-34-20-7-5-17(6-8-20)9-11-28-25-23-26(33(16-29-23)19-10-12-38-15-19)32-27(31-25)30-18-13-21(35-2)24(37-4)22(14-18)36-3/h5-8,10,12-16H,9,11H2,1-4H3,(H2,28,30,31,32).
What are the key properties of 6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine has a molecular weight of 532.63 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine is sourced from PubChem (CID 117088360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).