About tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 86718032) has the molecular formula C28H30FN5O4S
and a molecular weight of 551.64 g/mol. Its IUPAC name is tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate |
|---|
| PubChem CID | 86718032 |
|---|
| Molecular Formula | C28H30FN5O4S |
|---|
| Molecular Weight | 551.64 g/mol |
|---|
| Exact Mass | 551.20 |
|---|
| IUPAC Name | tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate |
|---|
| SMILES | C[C@@H]1CN(c2ncnc3c2cc(-c2ccc(F)cc2)n3S(=O)(=O)c2ccccc2)CCN1C(=O)OC(C)(C)C |
|---|
| InChI | InChI=1S/C28H30FN5O4S/c1-19-17-32(14-15-33(19)27(35)38-28(2,3)4)25-23-16-24(20-10-12-21(29)13-11-20)34(26(23)31-18-30-25)39(36,37)22-8-6-5-7-9-22/h5-13,16,18-19H,14-15,17H2,1-4H3/t19-/m1/s1 |
|---|
| InChIKey | BOFFRDJRMRIQSD-LJQANCHMSA-N |
|---|
| XLogP | 4.92 |
|---|
| TPSA | 97.63 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 551.64 |
| LogP ≤ 5 | 4.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate 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 tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate (CID 86718032) is tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2ncnc3c2cc(-c2ccc(F)cc2)n3S(=O)(=O)c2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is BOFFRDJRMRIQSD-LJQANCHMSA-N. The full InChI is InChI=1S/C28H30FN5O4S/c1-19-17-32(14-15-33(19)27(35)38-28(2,3)4)25-23-16-24(20-10-12-21(29)13-11-20)34(26(23)31-18-30-25)39(36,37)22-8-6-5-7-9-22/h5-13,16,18-19H,14-15,17H2,1-4H3/t19-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 551.64 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 86718032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).