About 5-[1-(1-cyclopentylhept-3-ynyl)pyrazol-4-yl]-7-[4-(1-methylpiperidin-4-yl)phenyl]imidazo[1,2-c]pyrimidine
5-[1-(1-cyclopentylhept-3-ynyl)pyrazol-4-yl]-7-[4-(1-methylpiperidin-4-yl)phenyl]imidazo[1,2-c]pyrimidine (PubChem CID 123140347) has the molecular formula C33H40N6
and a molecular weight of 520.73 g/mol. Its IUPAC name is 5-[1-(1-cyclopentylhept-3-ynyl)pyrazol-4-yl]-7-[4-(1-methylpiperidin-4-yl)phenyl]imidazo[1,2-c]pyrimidine.
Molecular Properties
| Compound Name | 5-[1-(1-cyclopentylhept-3-ynyl)pyrazol-4-yl]-7-[4-(1-methylpiperidin-4-yl)phenyl]imidazo[1,2-c]pyrimidine |
|---|
| PubChem CID | 123140347 |
|---|
| Molecular Formula | C33H40N6 |
|---|
| Molecular Weight | 520.73 g/mol |
|---|
| Exact Mass | 520.33 |
|---|
| IUPAC Name | 5-[1-(1-cyclopentylhept-3-ynyl)pyrazol-4-yl]-7-[4-(1-methylpiperidin-4-yl)phenyl]imidazo[1,2-c]pyrimidine |
|---|
| SMILES | CCCC#CCC(C1CCCC1)n1cc(-c2nc(-c3ccc(C4CCN(C)CC4)cc3)cc3nccn23)cn1 |
|---|
| InChI | InChI=1S/C33H40N6/c1-3-4-5-6-11-31(28-9-7-8-10-28)39-24-29(23-35-39)33-36-30(22-32-34-18-21-38(32)33)27-14-12-25(13-15-27)26-16-19-37(2)20-17-26/h12-15,18,21-24,26,28,31H,3-4,7-11,16-17,19-20H2,1-2H3 |
|---|
| InChIKey | FMKFTQZXSBBSTG-UHFFFAOYSA-N |
|---|
| XLogP | 6.99 |
|---|
| TPSA | 51.25 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 520.73 |
| LogP ≤ 5 | 6.99 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze 5-[1-(1-cyclopentylhept-3-ynyl)pyrazol-4-yl]-7-[4-(1-methylpiperidin-4-yl)phenyl]imidazo[1,2-c]pyrimidine 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 5-[1-(1-cyclopentylhept-3-ynyl)pyrazol-4-yl]-7-[4-(1-methylpiperidin-4-yl)phenyl]imidazo[1,2-c]pyrimidine?
The IUPAC name of 5-[1-(1-cyclopentylhept-3-ynyl)pyrazol-4-yl]-7-[4-(1-methylpiperidin-4-yl)phenyl]imidazo[1,2-c]pyrimidine (CID 123140347) is 5-[1-(1-cyclopentylhept-3-ynyl)pyrazol-4-yl]-7-[4-(1-methylpiperidin-4-yl)phenyl]imidazo[1,2-c]pyrimidine.
What is the SMILES notation for 5-[1-(1-cyclopentylhept-3-ynyl)pyrazol-4-yl]-7-[4-(1-methylpiperidin-4-yl)phenyl]imidazo[1,2-c]pyrimidine?
The canonical SMILES for 5-[1-(1-cyclopentylhept-3-ynyl)pyrazol-4-yl]-7-[4-(1-methylpiperidin-4-yl)phenyl]imidazo[1,2-c]pyrimidine is CCCC#CCC(C1CCCC1)n1cc(-c2nc(-c3ccc(C4CCN(C)CC4)cc3)cc3nccn23)cn1.
What is the InChIKey of 5-[1-(1-cyclopentylhept-3-ynyl)pyrazol-4-yl]-7-[4-(1-methylpiperidin-4-yl)phenyl]imidazo[1,2-c]pyrimidine?
The InChIKey is FMKFTQZXSBBSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6/c1-3-4-5-6-11-31(28-9-7-8-10-28)39-24-29(23-35-39)33-36-30(22-32-34-18-21-38(32)33)27-14-12-25(13-15-27)26-16-19-37(2)20-17-26/h12-15,18,21-24,26,28,31H,3-4,7-11,16-17,19-20H2,1-2H3.
What are the key properties of 5-[1-(1-cyclopentylhept-3-ynyl)pyrazol-4-yl]-7-[4-(1-methylpiperidin-4-yl)phenyl]imidazo[1,2-c]pyrimidine?
5-[1-(1-cyclopentylhept-3-ynyl)pyrazol-4-yl]-7-[4-(1-methylpiperidin-4-yl)phenyl]imidazo[1,2-c]pyrimidine has a molecular weight of 520.73 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-cyclopentylhept-3-ynyl)pyrazol-4-yl]-7-[4-(1-methylpiperidin-4-yl)phenyl]imidazo[1,2-c]pyrimidine is sourced from PubChem (CID 123140347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).