About 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[(3-fluorophenyl)methyl]urea
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[(3-fluorophenyl)methyl]urea (PubChem CID 21065395) has the molecular formula C27H21BrClFN6O
and a molecular weight of 579.86 g/mol. Its IUPAC name is 1-[3-[[[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-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[(3-fluorophenyl)methyl]urea |
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| PubChem CID | 21065395 |
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| Molecular Formula | C27H21BrClFN6O |
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| Molecular Weight | 579.86 g/mol |
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| Exact Mass | 578.06 |
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| IUPAC Name | 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[(3-fluorophenyl)methyl]urea |
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| SMILES | O=C(NCc1cccc(F)c1)Nc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1 |
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| InChI | InChI=1S/C27H21BrClFN6O/c28-22-16-33-36-25(13-24(35-26(22)36)21-9-1-2-10-23(21)29)31-14-18-6-4-8-20(12-18)34-27(37)32-15-17-5-3-7-19(30)11-17/h1-13,16,31H,14-15H2,(H2,32,34,37) |
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| InChIKey | PHXVOXOGRAPBKC-UHFFFAOYSA-N |
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| XLogP | 6.89 |
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| TPSA | 83.35 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 579.86 |
| LogP ≤ 5 | 6.89 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[[[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-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[(3-fluorophenyl)methyl]urea (CID 21065395) is 1-[3-[[[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-[3-[[[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-[3-[[[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)Nc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1.
What is the InChIKey of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[(3-fluorophenyl)methyl]urea?
The InChIKey is PHXVOXOGRAPBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrClFN6O/c28-22-16-33-36-25(13-24(35-26(22)36)21-9-1-2-10-23(21)29)31-14-18-6-4-8-20(12-18)34-27(37)32-15-17-5-3-7-19(30)11-17/h1-13,16,31H,14-15H2,(H2,32,34,37).
What are the key properties of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[(3-fluorophenyl)methyl]urea?
1-[3-[[[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-[3-[[[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 21065395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).