2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine

C30H33N7OS — CID 117078951

IUPAC2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine
SMILESCOc1ccc(CCNc2nc(NC3CCN(Cc4ccccc4)CC3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C30H33N7OS/c1-38-26-9-7-22(8-10-26)11-15-31-28-27-29(37(21-32-27)25-14-18-39-20-25)35-30(34-28)33-24-12-16-36(17-13-24)19-23-5-3-2-4-6-23/h2-10,14,18,20-21,24H,11-13,15-17,19H2,1H3,(H2,31,33,34,35)
InChIKeyWEIDUYDWIKZULI-UHFFFAOYSA-N
MW539.71 g/mol
LogP5.62
Rot. Bonds10

About 2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine

2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine (PubChem CID 117078951) has the molecular formula C30H33N7OS and a molecular weight of 539.71 g/mol. Its IUPAC name is 2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine
PubChem CID117078951
Molecular FormulaC30H33N7OS
Molecular Weight539.71 g/mol
Exact Mass539.25
IUPAC Name2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine
SMILESCOc1ccc(CCNc2nc(NC3CCN(Cc4ccccc4)CC3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C30H33N7OS/c1-38-26-9-7-22(8-10-26)11-15-31-28-27-29(37(21-32-27)25-14-18-39-20-25)35-30(34-28)33-24-12-16-36(17-13-24)19-23-5-3-2-4-6-23/h2-10,14,18,20-21,24H,11-13,15-17,19H2,1H3,(H2,31,33,34,35)
InChIKeyWEIDUYDWIKZULI-UHFFFAOYSA-N
XLogP5.62
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.71
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-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-propyl-9-thiophen-3-ylpurine-2,6-diamine
CID 117079496
4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-phenylpurin-6-yl]amino]ethyl]phenol
CID 117089202
6-N-(1-benzylpiperidin-4-yl)-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117083348
2-N-(1-benzylpiperidin-4-yl)-9-phenyl-6-N-propylpurine-2,6-diamine
CID 117079494
6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117088360
6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine
CID 117087145
4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117084437
4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117084754
2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurin-6-amine
CID 117083110
2-N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-6-N-propylpurine-2,6-diamine
CID 117091774
4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117086995
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-phenylpurine-2,6-diamine
CID 117094626

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine?
The IUPAC name of 2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine (CID 117078951) is 2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine is COc1ccc(CCNc2nc(NC3CCN(Cc4ccccc4)CC3)nc3c2ncn3-c2ccsc2)cc1.
What is the InChIKey of 2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine?
The InChIKey is WEIDUYDWIKZULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7OS/c1-38-26-9-7-22(8-10-26)11-15-31-28-27-29(37(21-32-27)25-14-18-39-20-25)35-30(34-28)33-24-12-16-36(17-13-24)19-23-5-3-2-4-6-23/h2-10,14,18,20-21,24H,11-13,15-17,19H2,1H3,(H2,31,33,34,35).
What are the key properties of 2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine?
2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine has a molecular weight of 539.71 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine is sourced from PubChem (CID 117078951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).