About 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile
2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile (PubChem CID 67140110) has the molecular formula C26H31N5O2
and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile.
Molecular Properties
| Compound Name | 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile |
|---|
| PubChem CID | 67140110 |
|---|
| Molecular Formula | C26H31N5O2 |
|---|
| Molecular Weight | 445.57 g/mol |
|---|
| Exact Mass | 445.25 |
|---|
| IUPAC Name | 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile |
|---|
| SMILES | [H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N(C)C)c(OCC#N)c(C(C)(C)C)c1 |
|---|
| InChI | InChI=1S/C26H31N5O2/c1-26(2,3)19-12-18(13-21(30(4)5)24(19)33-11-10-27)22(32)15-31-14-17-8-9-20(16-6-7-16)29-23(17)25(31)28/h8-9,12-13,16,28H,6-7,11,14-15H2,1-5H3/b28-25- |
|---|
| InChIKey | OJCYJYNBEMFISZ-FVDSYPCUSA-N |
|---|
| XLogP | 4.25 |
|---|
| TPSA | 93.31 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 445.57 |
| LogP ≤ 5 | 4.25 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Analyze 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile 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 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile?
The IUPAC name of 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile (CID 67140110) is 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile?
The canonical SMILES for 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile is [H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N(C)C)c(OCC#N)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile?
The InChIKey is OJCYJYNBEMFISZ-FVDSYPCUSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-26(2,3)19-12-18(13-21(30(4)5)24(19)33-11-10-27)22(32)15-31-14-17-8-9-20(16-6-7-16)29-23(17)25(31)28/h8-9,12-13,16,28H,6-7,11,14-15H2,1-5H3/b28-25-.
What are the key properties of 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile?
2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile has a molecular weight of 445.57 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile is sourced from PubChem (CID 67140110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).