About tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate
tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate (PubChem CID 168958905) has the molecular formula C22H27N7O2S
and a molecular weight of 453.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate |
|---|
| PubChem CID | 168958905 |
|---|
| Molecular Formula | C22H27N7O2S |
|---|
| Molecular Weight | 453.57 g/mol |
|---|
| Exact Mass | 453.19 |
|---|
| IUPAC Name | tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate |
|---|
| SMILES | C#CCSc1nc(NCCNC(=O)OC(C)(C)C)c2nnn(Cc3ccc(C)cc3)c2n1 |
|---|
| InChI | InChI=1S/C22H27N7O2S/c1-6-13-32-20-25-18(23-11-12-24-21(30)31-22(3,4)5)17-19(26-20)29(28-27-17)14-16-9-7-15(2)8-10-16/h1,7-10H,11-14H2,2-5H3,(H,24,30)(H,23,25,26) |
|---|
| InChIKey | YNFDSWVODLMSFY-UHFFFAOYSA-N |
|---|
| XLogP | 3.24 |
|---|
| TPSA | 106.85 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 453.57 |
| LogP ≤ 5 | 3.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate 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 tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate (CID 168958905) is tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate is C#CCSc1nc(NCCNC(=O)OC(C)(C)C)c2nnn(Cc3ccc(C)cc3)c2n1.
What is the InChIKey of tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate?
The InChIKey is YNFDSWVODLMSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2S/c1-6-13-32-20-25-18(23-11-12-24-21(30)31-22(3,4)5)17-19(26-20)29(28-27-17)14-16-9-7-15(2)8-10-16/h1,7-10H,11-14H2,2-5H3,(H,24,30)(H,23,25,26).
What are the key properties of tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate has a molecular weight of 453.57 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate is sourced from PubChem (CID 168958905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).