About N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 137352422) has the molecular formula C27H28F3N7O
and a molecular weight of 523.56 g/mol. Its IUPAC name is N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide.
Molecular Properties
| Compound Name | N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide |
|---|
| PubChem CID | 137352422 |
|---|
| Molecular Formula | C27H28F3N7O |
|---|
| Molecular Weight | 523.56 g/mol |
|---|
| Exact Mass | 523.23 |
|---|
| IUPAC Name | N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide |
|---|
| SMILES | Cn1nc(NC(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NC3CCC(N)CC3)ncc2c1 |
|---|
| InChI | InChI=1S/C27H28F3N7O/c1-37-23(14-24(36-37)35-25(38)12-16-3-2-4-19(11-16)27(28,29)30)17-5-10-22-18(13-17)15-32-26(34-22)33-21-8-6-20(31)7-9-21/h2-5,10-11,13-15,20-21H,6-9,12,31H2,1H3,(H,32,33,34)(H,35,36,38) |
|---|
| InChIKey | ZCRNTPXRNJDABO-UHFFFAOYSA-N |
|---|
| XLogP | 4.91 |
|---|
| TPSA | 110.75 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 523.56 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide 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 N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 137352422) is N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide is Cn1nc(NC(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NC3CCC(N)CC3)ncc2c1.
What is the InChIKey of N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZCRNTPXRNJDABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O/c1-37-23(14-24(36-37)35-25(38)12-16-3-2-4-19(11-16)27(28,29)30)17-5-10-22-18(13-17)15-32-26(34-22)33-21-8-6-20(31)7-9-21/h2-5,10-11,13-15,20-21H,6-9,12,31H2,1H3,(H,32,33,34)(H,35,36,38).
What are the key properties of N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 523.56 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 137352422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).