About [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-ethoxyphenyl)carbamate;dihydrochloride
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-ethoxyphenyl)carbamate;dihydrochloride (PubChem CID 69021931) has the molecular formula C30H45Cl2N9O3
and a molecular weight of 650.66 g/mol. Its IUPAC name is [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-ethoxyphenyl)carbamate;dihydrochloride.
Molecular Properties
| Compound Name | [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-ethoxyphenyl)carbamate;dihydrochloride |
|---|
| PubChem CID | 69021931 |
|---|
| Molecular Formula | C30H45Cl2N9O3 |
|---|
| Molecular Weight | 650.66 g/mol |
|---|
| Exact Mass | 649.30 |
|---|
| IUPAC Name | [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-ethoxyphenyl)carbamate;dihydrochloride |
|---|
| SMILES | CCOc1ccc(NC(=O)ON2CCC(Nc3nc(NC4CCC(N)CC4)nc4c3ncn4C3CCCC3)CC2)cc1.Cl.Cl |
|---|
| InChI | InChI=1S/C30H43N9O3.2ClH/c1-2-41-25-13-11-22(12-14-25)35-30(40)42-38-17-15-23(16-18-38)33-27-26-28(39(19-32-26)24-5-3-4-6-24)37-29(36-27)34-21-9-7-20(31)8-10-21;;/h11-14,19-21,23-24H,2-10,15-18,31H2,1H3,(H,35,40)(H2,33,34,36,37);2*1H |
|---|
| InChIKey | YGSJLPRLPDICKM-UHFFFAOYSA-N |
|---|
| XLogP | 5.91 |
|---|
| TPSA | 144.48 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 11 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 44 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 650.66 |
| LogP ≤ 5 | 5.91 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-ethoxyphenyl)carbamate;dihydrochloride with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-ethoxyphenyl)carbamate;dihydrochloride?
The IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-ethoxyphenyl)carbamate;dihydrochloride (CID 69021931) is [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-ethoxyphenyl)carbamate;dihydrochloride.
What is the SMILES notation for [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-ethoxyphenyl)carbamate;dihydrochloride?
The canonical SMILES for [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-ethoxyphenyl)carbamate;dihydrochloride is CCOc1ccc(NC(=O)ON2CCC(Nc3nc(NC4CCC(N)CC4)nc4c3ncn4C3CCCC3)CC2)cc1.Cl.Cl.
What is the InChIKey of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-ethoxyphenyl)carbamate;dihydrochloride?
The InChIKey is YGSJLPRLPDICKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N9O3.2ClH/c1-2-41-25-13-11-22(12-14-25)35-30(40)42-38-17-15-23(16-18-38)33-27-26-28(39(19-32-26)24-5-3-4-6-24)37-29(36-27)34-21-9-7-20(31)8-10-21;;/h11-14,19-21,23-24H,2-10,15-18,31H2,1H3,(H,35,40)(H2,33,34,36,37);2*1H.
What are the key properties of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-ethoxyphenyl)carbamate;dihydrochloride?
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-ethoxyphenyl)carbamate;dihydrochloride has a molecular weight of 650.66 g/mol, XLogP of 5.91, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-ethoxyphenyl)carbamate;dihydrochloride is sourced from PubChem (CID 69021931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).