2-N-(pyridin-3-ylmethyl)-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine

C24H23N7O3S — CID 117079553

IUPAC2-N-(pyridin-3-ylmethyl)-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
SMILESCOc1cc(Nc2nc(NCc3cccnc3)nc3c2ncn3-c2ccsc2)cc(OC)c1OC
InChIInChI=1S/C24H23N7O3S/c1-32-18-9-16(10-19(33-2)21(18)34-3)28-22-20-23(31(14-27-20)17-6-8-35-13-17)30-24(29-22)26-12-15-5-4-7-25-11-15/h4-11,13-14H,12H2,1-3H3,(H2,26,28,29,30)
InChIKeySFGVXKZLWTVFGK-UHFFFAOYSA-N
MW489.56 g/mol
LogP4.65
Rot. Bonds9

About 2-N-(pyridin-3-ylmethyl)-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine

2-N-(pyridin-3-ylmethyl)-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine (PubChem CID 117079553) has the molecular formula C24H23N7O3S and a molecular weight of 489.56 g/mol. Its IUPAC name is 2-N-(pyridin-3-ylmethyl)-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(pyridin-3-ylmethyl)-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
PubChem CID117079553
Molecular FormulaC24H23N7O3S
Molecular Weight489.56 g/mol
Exact Mass489.16
IUPAC Name2-N-(pyridin-3-ylmethyl)-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
SMILESCOc1cc(Nc2nc(NCc3cccnc3)nc3c2ncn3-c2ccsc2)cc(OC)c1OC
InChIInChI=1S/C24H23N7O3S/c1-32-18-9-16(10-19(33-2)21(18)34-3)28-22-20-23(31(14-27-20)17-6-8-35-13-17)30-24(29-22)26-12-15-5-4-7-25-11-15/h4-11,13-14H,12H2,1-3H3,(H2,26,28,29,30)
InChIKeySFGVXKZLWTVFGK-UHFFFAOYSA-N
XLogP4.65
TPSA108.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-N-(pyridin-3-ylmethyl)-9-thiophen-3-yl-6-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]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117088360
6-N-(1-benzylpiperidin-4-yl)-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117083348
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine
CID 117089901
9-phenyl-2-N-quinolin-6-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117080400
[1-[9-thiophen-3-yl-6-(3,4,5-trimethoxyanilino)purin-2-yl]pyrrolidin-2-yl]methanol
CID 117085577
9-phenyl-6-N-(pyridin-3-ylmethyl)-2-N-pyrimidin-2-ylpurine-2,6-diamine
CID 117080067
N-(pyridin-3-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine
CID 117083214
2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine
CID 117084059
5-N-(pyridin-3-ylmethyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112952291
6-N-benzyl-9-phenyl-2-N-pyridin-3-ylpurine-2,6-diamine
CID 117083688
6-methyl-4-N-(pyridin-3-ylmethyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112919540
N-[4-[[2-(pyridin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide
CID 117090451

Frequently Asked Questions

What is the IUPAC name of 2-N-(pyridin-3-ylmethyl)-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The IUPAC name of 2-N-(pyridin-3-ylmethyl)-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine (CID 117079553) is 2-N-(pyridin-3-ylmethyl)-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine.
What is the SMILES notation for 2-N-(pyridin-3-ylmethyl)-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The canonical SMILES for 2-N-(pyridin-3-ylmethyl)-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine is COc1cc(Nc2nc(NCc3cccnc3)nc3c2ncn3-c2ccsc2)cc(OC)c1OC.
What is the InChIKey of 2-N-(pyridin-3-ylmethyl)-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The InChIKey is SFGVXKZLWTVFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O3S/c1-32-18-9-16(10-19(33-2)21(18)34-3)28-22-20-23(31(14-27-20)17-6-8-35-13-17)30-24(29-22)26-12-15-5-4-7-25-11-15/h4-11,13-14H,12H2,1-3H3,(H2,26,28,29,30).
What are the key properties of 2-N-(pyridin-3-ylmethyl)-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
2-N-(pyridin-3-ylmethyl)-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine has a molecular weight of 489.56 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(pyridin-3-ylmethyl)-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine is sourced from PubChem (CID 117079553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).