About N-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(prop-2-enylamino)quinazolin-4-yl]amino]methyl]benzamide
N-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(prop-2-enylamino)quinazolin-4-yl]amino]methyl]benzamide (PubChem CID 56954022) has the molecular formula C32H33FN6O2
and a molecular weight of 552.65 g/mol. Its IUPAC name is N-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(prop-2-enylamino)quinazolin-4-yl]amino]methyl]benzamide.
Molecular Properties
| Compound Name | N-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(prop-2-enylamino)quinazolin-4-yl]amino]methyl]benzamide |
|---|
| PubChem CID | 56954022 |
|---|
| Molecular Formula | C32H33FN6O2 |
|---|
| Molecular Weight | 552.65 g/mol |
|---|
| Exact Mass | 552.26 |
|---|
| IUPAC Name | N-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(prop-2-enylamino)quinazolin-4-yl]amino]methyl]benzamide |
|---|
| SMILES | C=CCNc1nc(NCc2ccc(C(=O)NC3CCN(C(=O)c4ccc(F)cc4)CC3)cc2)c2cc(C)ccc2n1 |
|---|
| InChI | InChI=1S/C32H33FN6O2/c1-3-16-34-32-37-28-13-4-21(2)19-27(28)29(38-32)35-20-22-5-7-23(8-6-22)30(40)36-26-14-17-39(18-15-26)31(41)24-9-11-25(33)12-10-24/h3-13,19,26H,1,14-18,20H2,2H3,(H,36,40)(H2,34,35,37,38) |
|---|
| InChIKey | XYZBMCXXEFHZGH-UHFFFAOYSA-N |
|---|
| XLogP | 5.32 |
|---|
| TPSA | 99.25 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 552.65 |
| LogP ≤ 5 | 5.32 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze N-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(prop-2-enylamino)quinazolin-4-yl]amino]methyl]benzamide 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-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(prop-2-enylamino)quinazolin-4-yl]amino]methyl]benzamide?
The IUPAC name of N-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(prop-2-enylamino)quinazolin-4-yl]amino]methyl]benzamide (CID 56954022) is N-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(prop-2-enylamino)quinazolin-4-yl]amino]methyl]benzamide.
What is the SMILES notation for N-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(prop-2-enylamino)quinazolin-4-yl]amino]methyl]benzamide?
The canonical SMILES for N-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(prop-2-enylamino)quinazolin-4-yl]amino]methyl]benzamide is C=CCNc1nc(NCc2ccc(C(=O)NC3CCN(C(=O)c4ccc(F)cc4)CC3)cc2)c2cc(C)ccc2n1.
What is the InChIKey of N-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(prop-2-enylamino)quinazolin-4-yl]amino]methyl]benzamide?
The InChIKey is XYZBMCXXEFHZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O2/c1-3-16-34-32-37-28-13-4-21(2)19-27(28)29(38-32)35-20-22-5-7-23(8-6-22)30(40)36-26-14-17-39(18-15-26)31(41)24-9-11-25(33)12-10-24/h3-13,19,26H,1,14-18,20H2,2H3,(H,36,40)(H2,34,35,37,38).
What are the key properties of N-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(prop-2-enylamino)quinazolin-4-yl]amino]methyl]benzamide?
N-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(prop-2-enylamino)quinazolin-4-yl]amino]methyl]benzamide has a molecular weight of 552.65 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(prop-2-enylamino)quinazolin-4-yl]amino]methyl]benzamide is sourced from PubChem (CID 56954022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).