About 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(morpholin-4-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(morpholin-4-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (PubChem CID 163663535) has the molecular formula C26H34F2N6O2
and a molecular weight of 500.59 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(morpholin-4-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine.
Molecular Properties
| Compound Name | 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(morpholin-4-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine |
|---|
| PubChem CID | 163663535 |
|---|
| Molecular Formula | C26H34F2N6O2 |
|---|
| Molecular Weight | 500.59 g/mol |
|---|
| Exact Mass | 500.27 |
|---|
| IUPAC Name | 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(morpholin-4-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine |
|---|
| SMILES | COc1cc2c(NCN3CCOCC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1 |
|---|
| InChI | InChI=1S/C26H34F2N6O2/c1-35-23-18-21-22(17-20(23)5-4-10-32-8-2-3-9-32)30-25(34-11-6-26(27,28)7-12-34)31-24(21)29-19-33-13-15-36-16-14-33/h17-18H,2-3,6-16,19H2,1H3,(H,29,30,31) |
|---|
| InChIKey | BEWNYYQMEHZLHZ-UHFFFAOYSA-N |
|---|
| XLogP | 3.02 |
|---|
| TPSA | 65.99 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 500.59 |
| LogP ≤ 5 | 3.02 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(morpholin-4-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine 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-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(morpholin-4-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(morpholin-4-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (CID 163663535) is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(morpholin-4-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(morpholin-4-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(morpholin-4-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is COc1cc2c(NCN3CCOCC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(morpholin-4-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The InChIKey is BEWNYYQMEHZLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N6O2/c1-35-23-18-21-22(17-20(23)5-4-10-32-8-2-3-9-32)30-25(34-11-6-26(27,28)7-12-34)31-24(21)29-19-33-13-15-36-16-14-33/h17-18H,2-3,6-16,19H2,1H3,(H,29,30,31).
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(morpholin-4-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(morpholin-4-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine has a molecular weight of 500.59 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(morpholin-4-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is sourced from PubChem (CID 163663535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).