About (E)-4-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one
(E)-4-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one (PubChem CID 118019058) has the molecular formula C26H23ClFN5O2
and a molecular weight of 491.95 g/mol. Its IUPAC name is (E)-4-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one.
Molecular Properties
| Compound Name | (E)-4-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one |
|---|
| PubChem CID | 118019058 |
|---|
| Molecular Formula | C26H23ClFN5O2 |
|---|
| Molecular Weight | 491.95 g/mol |
|---|
| Exact Mass | 491.15 |
|---|
| IUPAC Name | (E)-4-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one |
|---|
| SMILES | NC/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1 |
|---|
| InChI | InChI=1S/C26H23ClFN5O2/c27-21-14-20-25(24(28)23(21)19-13-17(34)12-16-4-1-2-5-18(16)19)30-15-31-26(20)33-10-8-32(9-11-33)22(35)6-3-7-29/h1-6,12-15,34H,7-11,29H2/b6-3+ |
|---|
| InChIKey | MBDUZRZBPSTXLX-ZZXKWVIFSA-N |
|---|
| XLogP | 4.11 |
|---|
| TPSA | 95.58 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 491.95 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (E)-4-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one 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 (E)-4-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one (CID 118019058) is (E)-4-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one is NC/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of (E)-4-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?
The InChIKey is MBDUZRZBPSTXLX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C26H23ClFN5O2/c27-21-14-20-25(24(28)23(21)19-13-17(34)12-16-4-1-2-5-18(16)19)30-15-31-26(20)33-10-8-32(9-11-33)22(35)6-3-7-29/h1-6,12-15,34H,7-11,29H2/b6-3+.
What are the key properties of (E)-4-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?
(E)-4-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 491.95 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 118019058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).