About [6-chloro-2-[3-methyl-5-(oxan-4-ylamino)phenyl]quinazolin-4-yl]-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]methanol
[6-chloro-2-[3-methyl-5-(oxan-4-ylamino)phenyl]quinazolin-4-yl]-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]methanol (PubChem CID 167060157) has the molecular formula C29H35ClN6O2
and a molecular weight of 535.09 g/mol. Its IUPAC name is [6-chloro-2-[3-methyl-5-(oxan-4-ylamino)phenyl]quinazolin-4-yl]-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]methanol.
Molecular Properties
| Compound Name | [6-chloro-2-[3-methyl-5-(oxan-4-ylamino)phenyl]quinazolin-4-yl]-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]methanol |
|---|
| PubChem CID | 167060157 |
|---|
| Molecular Formula | C29H35ClN6O2 |
|---|
| Molecular Weight | 535.09 g/mol |
|---|
| Exact Mass | 534.25 |
|---|
| IUPAC Name | [6-chloro-2-[3-methyl-5-(oxan-4-ylamino)phenyl]quinazolin-4-yl]-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]methanol |
|---|
| SMILES | CCn1ncc(CN(C)C(O)c2nc(-c3cc(C)cc(NC4CCOCC4)c3)nc3ccc(Cl)cc23)c1C |
|---|
| InChI | InChI=1S/C29H35ClN6O2/c1-5-36-19(3)21(16-31-36)17-35(4)29(37)27-25-15-22(30)6-7-26(25)33-28(34-27)20-12-18(2)13-24(14-20)32-23-8-10-38-11-9-23/h6-7,12-16,23,29,32,37H,5,8-11,17H2,1-4H3 |
|---|
| InChIKey | CGBWHCQHGGWPKU-UHFFFAOYSA-N |
|---|
| XLogP | 5.50 |
|---|
| TPSA | 88.33 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 535.09 |
| LogP ≤ 5 | 5.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
|---|
Analyze [6-chloro-2-[3-methyl-5-(oxan-4-ylamino)phenyl]quinazolin-4-yl]-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]methanol 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 [6-chloro-2-[3-methyl-5-(oxan-4-ylamino)phenyl]quinazolin-4-yl]-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]methanol?
The IUPAC name of [6-chloro-2-[3-methyl-5-(oxan-4-ylamino)phenyl]quinazolin-4-yl]-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]methanol (CID 167060157) is [6-chloro-2-[3-methyl-5-(oxan-4-ylamino)phenyl]quinazolin-4-yl]-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]methanol.
What is the SMILES notation for [6-chloro-2-[3-methyl-5-(oxan-4-ylamino)phenyl]quinazolin-4-yl]-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]methanol?
The canonical SMILES for [6-chloro-2-[3-methyl-5-(oxan-4-ylamino)phenyl]quinazolin-4-yl]-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]methanol is CCn1ncc(CN(C)C(O)c2nc(-c3cc(C)cc(NC4CCOCC4)c3)nc3ccc(Cl)cc23)c1C.
What is the InChIKey of [6-chloro-2-[3-methyl-5-(oxan-4-ylamino)phenyl]quinazolin-4-yl]-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]methanol?
The InChIKey is CGBWHCQHGGWPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN6O2/c1-5-36-19(3)21(16-31-36)17-35(4)29(37)27-25-15-22(30)6-7-26(25)33-28(34-27)20-12-18(2)13-24(14-20)32-23-8-10-38-11-9-23/h6-7,12-16,23,29,32,37H,5,8-11,17H2,1-4H3.
What are the key properties of [6-chloro-2-[3-methyl-5-(oxan-4-ylamino)phenyl]quinazolin-4-yl]-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]methanol?
[6-chloro-2-[3-methyl-5-(oxan-4-ylamino)phenyl]quinazolin-4-yl]-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]methanol has a molecular weight of 535.09 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2-[3-methyl-5-(oxan-4-ylamino)phenyl]quinazolin-4-yl]-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]methanol is sourced from PubChem (CID 167060157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).