About 5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile
5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 156771148) has the molecular formula C32H28ClN5O4
and a molecular weight of 582.06 g/mol. Its IUPAC name is 5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile |
|---|
| PubChem CID | 156771148 |
|---|
| Molecular Formula | C32H28ClN5O4 |
|---|
| Molecular Weight | 582.06 g/mol |
|---|
| Exact Mass | 581.18 |
|---|
| IUPAC Name | 5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile |
|---|
| SMILES | CC(CO)(CO)NCc1cc(Cl)c(Oc2ncnc3c(-c4ccccc4)cccc23)cc1OCc1cncc(C#N)c1 |
|---|
| InChI | InChI=1S/C32H28ClN5O4/c1-32(18-39,19-40)38-16-24-11-27(33)29(12-28(24)41-17-22-10-21(13-34)14-35-15-22)42-31-26-9-5-8-25(30(26)36-20-37-31)23-6-3-2-4-7-23/h2-12,14-15,20,38-40H,16-19H2,1H3 |
|---|
| InChIKey | IQSQZEQNCMFYHX-UHFFFAOYSA-N |
|---|
| XLogP | 5.42 |
|---|
| TPSA | 133.41 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 582.06 |
| LogP ≤ 5 | 5.42 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile 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 5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile (CID 156771148) is 5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile is CC(CO)(CO)NCc1cc(Cl)c(Oc2ncnc3c(-c4ccccc4)cccc23)cc1OCc1cncc(C#N)c1.
What is the InChIKey of 5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is IQSQZEQNCMFYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN5O4/c1-32(18-39,19-40)38-16-24-11-27(33)29(12-28(24)41-17-22-10-21(13-34)14-35-15-22)42-31-26-9-5-8-25(30(26)36-20-37-31)23-6-3-2-4-7-23/h2-12,14-15,20,38-40H,16-19H2,1H3.
What are the key properties of 5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 582.06 g/mol, XLogP of 5.42, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 156771148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).