About 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[[1-(methylsulfonylmethyl)cyclopropyl]amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[[1-(methylsulfonylmethyl)cyclopropyl]amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 66735851) has the molecular formula C21H20BrFN6O2S
and a molecular weight of 519.40 g/mol. Its IUPAC name is 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[[1-(methylsulfonylmethyl)cyclopropyl]amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
Molecular Properties
| Compound Name | 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[[1-(methylsulfonylmethyl)cyclopropyl]amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine |
|---|
| PubChem CID | 66735851 |
|---|
| Molecular Formula | C21H20BrFN6O2S |
|---|
| Molecular Weight | 519.40 g/mol |
|---|
| Exact Mass | 518.05 |
|---|
| IUPAC Name | 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[[1-(methylsulfonylmethyl)cyclopropyl]amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine |
|---|
| SMILES | CS(=O)(=O)CC1(NCc2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2Br)CC1 |
|---|
| InChI | InChI=1S/C21H20BrFN6O2S/c1-32(30,31)11-21(4-5-21)26-10-17-18(22)19(24)29-20(28-17)15(9-27-29)13-6-12-7-14(23)2-3-16(12)25-8-13/h2-3,6-9,26H,4-5,10-11,24H2,1H3 |
|---|
| InChIKey | ZQZJYDTUAUZNAH-UHFFFAOYSA-N |
|---|
| XLogP | 3.10 |
|---|
| TPSA | 115.27 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 519.40 |
| LogP ≤ 5 | 3.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[[1-(methylsulfonylmethyl)cyclopropyl]amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine 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 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[[1-(methylsulfonylmethyl)cyclopropyl]amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[[1-(methylsulfonylmethyl)cyclopropyl]amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 66735851) is 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[[1-(methylsulfonylmethyl)cyclopropyl]amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[[1-(methylsulfonylmethyl)cyclopropyl]amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[[1-(methylsulfonylmethyl)cyclopropyl]amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is CS(=O)(=O)CC1(NCc2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2Br)CC1.
What is the InChIKey of 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[[1-(methylsulfonylmethyl)cyclopropyl]amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ZQZJYDTUAUZNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN6O2S/c1-32(30,31)11-21(4-5-21)26-10-17-18(22)19(24)29-20(28-17)15(9-27-29)13-6-12-7-14(23)2-3-16(12)25-8-13/h2-3,6-9,26H,4-5,10-11,24H2,1H3.
What are the key properties of 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[[1-(methylsulfonylmethyl)cyclopropyl]amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[[1-(methylsulfonylmethyl)cyclopropyl]amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 519.40 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[[1-(methylsulfonylmethyl)cyclopropyl]amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 66735851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).