6-N-(1-benzylpiperidin-4-yl)-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine

C30H33N7O3S — CID 117083348

IUPAC6-N-(1-benzylpiperidin-4-yl)-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
SMILESCOc1cc(Nc2nc(NC3CCN(Cc4ccccc4)CC3)c3ncn(-c4ccsc4)c3n2)cc(OC)c1OC
InChIInChI=1S/C30H33N7O3S/c1-38-24-15-22(16-25(39-2)27(24)40-3)33-30-34-28(26-29(35-30)37(19-31-26)23-11-14-41-18-23)32-21-9-12-36(13-10-21)17-20-7-5-4-6-8-20/h4-8,11,14-16,18-19,21H,9-10,12-13,17H2,1-3H3,(H2,32,33,34,35)
InChIKeyPFMHUNKIDGBUSZ-UHFFFAOYSA-N
MW571.71 g/mol
LogP5.72
Rot. Bonds10

About 6-N-(1-benzylpiperidin-4-yl)-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine

6-N-(1-benzylpiperidin-4-yl)-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine (PubChem CID 117083348) has the molecular formula C30H33N7O3S and a molecular weight of 571.71 g/mol. Its IUPAC name is 6-N-(1-benzylpiperidin-4-yl)-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1-benzylpiperidin-4-yl)-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
PubChem CID117083348
Molecular FormulaC30H33N7O3S
Molecular Weight571.71 g/mol
Exact Mass571.24
IUPAC Name6-N-(1-benzylpiperidin-4-yl)-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
SMILESCOc1cc(Nc2nc(NC3CCN(Cc4ccccc4)CC3)c3ncn(-c4ccsc4)c3n2)cc(OC)c1OC
InChIInChI=1S/C30H33N7O3S/c1-38-24-15-22(16-25(39-2)27(24)40-3)33-30-34-28(26-29(35-30)37(19-31-26)23-11-14-41-18-23)32-21-9-12-36(13-10-21)17-20-7-5-4-6-8-20/h4-8,11,14-16,18-19,21H,9-10,12-13,17H2,1-3H3,(H2,32,33,34,35)
InChIKeyPFMHUNKIDGBUSZ-UHFFFAOYSA-N
XLogP5.72
TPSA98.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500571.71
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-N-(1-benzylpiperidin-4-yl)-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

2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine
CID 117078951
2-N-(1-benzylpiperidin-4-yl)-6-N-propyl-9-thiophen-3-ylpurine-2,6-diamine
CID 117079496
1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(3,4,5-trimethoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117080041
2-N-(pyridin-3-ylmethyl)-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117079553
6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117088360
2-N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117080130
2-N-(1-benzylpiperidin-4-yl)-9-phenyl-6-N-propylpurine-2,6-diamine
CID 117079494
2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine
CID 117084059
4-N-(1-benzylpiperidin-4-yl)-6-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4,6-triamine
CID 117087606
[1-[9-thiophen-3-yl-6-(3,4,5-trimethoxyanilino)purin-2-yl]pyrrolidin-2-yl]methanol
CID 117085577
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(1-benzylpiperidin-4-yl)-9-phenylpurine-2,6-diamine
CID 117089965
6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117092236

Frequently Asked Questions

What is the IUPAC name of 6-N-(1-benzylpiperidin-4-yl)-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The IUPAC name of 6-N-(1-benzylpiperidin-4-yl)-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine (CID 117083348) is 6-N-(1-benzylpiperidin-4-yl)-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine.
What is the SMILES notation for 6-N-(1-benzylpiperidin-4-yl)-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The canonical SMILES for 6-N-(1-benzylpiperidin-4-yl)-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine is COc1cc(Nc2nc(NC3CCN(Cc4ccccc4)CC3)c3ncn(-c4ccsc4)c3n2)cc(OC)c1OC.
What is the InChIKey of 6-N-(1-benzylpiperidin-4-yl)-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The InChIKey is PFMHUNKIDGBUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3S/c1-38-24-15-22(16-25(39-2)27(24)40-3)33-30-34-28(26-29(35-30)37(19-31-26)23-11-14-41-18-23)32-21-9-12-36(13-10-21)17-20-7-5-4-6-8-20/h4-8,11,14-16,18-19,21H,9-10,12-13,17H2,1-3H3,(H2,32,33,34,35).
What are the key properties of 6-N-(1-benzylpiperidin-4-yl)-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
6-N-(1-benzylpiperidin-4-yl)-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine has a molecular weight of 571.71 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1-benzylpiperidin-4-yl)-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine is sourced from PubChem (CID 117083348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).