About 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[(3-fluorophenyl)methyl]urea
1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[(3-fluorophenyl)methyl]urea (PubChem CID 21065531) has the molecular formula C27H21BrClFN6O
and a molecular weight of 579.86 g/mol. Its IUPAC name is 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[(3-fluorophenyl)methyl]urea.
Molecular Properties
| Compound Name | 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[(3-fluorophenyl)methyl]urea |
|---|
| PubChem CID | 21065531 |
|---|
| Molecular Formula | C27H21BrClFN6O |
|---|
| Molecular Weight | 579.86 g/mol |
|---|
| Exact Mass | 578.06 |
|---|
| IUPAC Name | 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[(3-fluorophenyl)methyl]urea |
|---|
| SMILES | O=C(NCc1cccc(F)c1)Nc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1 |
|---|
| InChI | InChI=1S/C27H21BrClFN6O/c28-22-16-33-36-25(13-24(35-26(22)36)21-6-1-2-7-23(21)29)31-14-17-8-10-20(11-9-17)34-27(37)32-15-18-4-3-5-19(30)12-18/h1-13,16,31H,14-15H2,(H2,32,34,37) |
|---|
| InChIKey | URHYXFIVOYFITJ-UHFFFAOYSA-N |
|---|
| XLogP | 6.89 |
|---|
| TPSA | 83.35 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 579.86 |
| LogP ≤ 5 | 6.89 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[(3-fluorophenyl)methyl]urea 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-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[(3-fluorophenyl)methyl]urea?
The IUPAC name of 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[(3-fluorophenyl)methyl]urea (CID 21065531) is 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[(3-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[(3-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[(3-fluorophenyl)methyl]urea is O=C(NCc1cccc(F)c1)Nc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1.
What is the InChIKey of 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[(3-fluorophenyl)methyl]urea?
The InChIKey is URHYXFIVOYFITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrClFN6O/c28-22-16-33-36-25(13-24(35-26(22)36)21-6-1-2-7-23(21)29)31-14-17-8-10-20(11-9-17)34-27(37)32-15-18-4-3-5-19(30)12-18/h1-13,16,31H,14-15H2,(H2,32,34,37).
What are the key properties of 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[(3-fluorophenyl)methyl]urea?
1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[(3-fluorophenyl)methyl]urea has a molecular weight of 579.86 g/mol, XLogP of 6.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[(3-fluorophenyl)methyl]urea is sourced from PubChem (CID 21065531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).