About 1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide
1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide (PubChem CID 163247173) has the molecular formula C31H39N7O4S
and a molecular weight of 605.77 g/mol. Its IUPAC name is 1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide.
Molecular Properties
| Compound Name | 1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide |
|---|
| PubChem CID | 163247173 |
|---|
| Molecular Formula | C31H39N7O4S |
|---|
| Molecular Weight | 605.77 g/mol |
|---|
| Exact Mass | 605.28 |
|---|
| IUPAC Name | 1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide |
|---|
| SMILES | CC(C)CCCOc1cccc(-c2cc(Oc3ccc(N4CCN(C)CC4)cc3)nc(NS(=O)(=O)c3cnn(C)c3)n2)c1 |
|---|
| InChI | InChI=1S/C31H39N7O4S/c1-23(2)7-6-18-41-27-9-5-8-24(19-27)29-20-30(34-31(33-29)35-43(39,40)28-21-32-37(4)22-28)42-26-12-10-25(11-13-26)38-16-14-36(3)15-17-38/h5,8-13,19-23H,6-7,14-18H2,1-4H3,(H,33,34,35) |
|---|
| InChIKey | MQQKVSHAENMKNW-UHFFFAOYSA-N |
|---|
| XLogP | 5.04 |
|---|
| TPSA | 114.71 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 605.77 |
| LogP ≤ 5 | 5.04 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide 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 1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide?
The IUPAC name of 1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide (CID 163247173) is 1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide is CC(C)CCCOc1cccc(-c2cc(Oc3ccc(N4CCN(C)CC4)cc3)nc(NS(=O)(=O)c3cnn(C)c3)n2)c1.
What is the InChIKey of 1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide?
The InChIKey is MQQKVSHAENMKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O4S/c1-23(2)7-6-18-41-27-9-5-8-24(19-27)29-20-30(34-31(33-29)35-43(39,40)28-21-32-37(4)22-28)42-26-12-10-25(11-13-26)38-16-14-36(3)15-17-38/h5,8-13,19-23H,6-7,14-18H2,1-4H3,(H,33,34,35).
What are the key properties of 1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide?
1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide has a molecular weight of 605.77 g/mol, XLogP of 5.04, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide is sourced from PubChem (CID 163247173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).