About (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
(E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 16646994) has the molecular formula C32H28ClN5O2
and a molecular weight of 550.06 g/mol. Its IUPAC name is (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one |
|---|
| PubChem CID | 16646994 |
|---|
| Molecular Formula | C32H28ClN5O2 |
|---|
| Molecular Weight | 550.06 g/mol |
|---|
| Exact Mass | 549.19 |
|---|
| IUPAC Name | (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one |
|---|
| SMILES | COc1cccc(/C=C/C(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3Cl)CC2)c1 |
|---|
| InChI | InChI=1S/C32H28ClN5O2/c1-40-25-11-7-8-23(20-25)14-15-29(39)36-16-18-37(19-17-36)31-30-26(24-9-3-2-4-10-24)21-38(32(30)35-22-34-31)28-13-6-5-12-27(28)33/h2-15,20-22H,16-19H2,1H3/b15-14+ |
|---|
| InChIKey | ITHJSGFYTZJLAP-CCEZHUSRSA-N |
|---|
| XLogP | 6.11 |
|---|
| TPSA | 63.49 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 550.06 |
| LogP ≤ 5 | 6.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-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)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one (CID 16646994) is (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3Cl)CC2)c1.
What is the InChIKey of (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is ITHJSGFYTZJLAP-CCEZHUSRSA-N. The full InChI is InChI=1S/C32H28ClN5O2/c1-40-25-11-7-8-23(20-25)14-15-29(39)36-16-18-37(19-17-36)31-30-26(24-9-3-2-4-10-24)21-38(32(30)35-22-34-31)28-13-6-5-12-27(28)33/h2-15,20-22H,16-19H2,1H3/b15-14+.
What are the key properties of (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
(E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 550.06 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 16646994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).