About 1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-[(3-fluorophenyl)methyl]urea
1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-[(3-fluorophenyl)methyl]urea (PubChem CID 21065548) has the molecular formula C28H23BrClFN6O
and a molecular weight of 593.89 g/mol. Its IUPAC name is 1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-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]methyl]-3-[(3-fluorophenyl)methyl]urea |
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| PubChem CID | 21065548 |
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| Molecular Formula | C28H23BrClFN6O |
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| Molecular Weight | 593.89 g/mol |
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| Exact Mass | 592.08 |
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| IUPAC Name | 1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-[(3-fluorophenyl)methyl]urea |
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| SMILES | O=C(NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1)NCc1cccc(F)c1 |
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| InChI | InChI=1S/C28H23BrClFN6O/c29-23-17-35-37-26(13-25(36-27(23)37)22-6-1-2-7-24(22)30)32-14-18-8-10-19(11-9-18)15-33-28(38)34-16-20-4-3-5-21(31)12-20/h1-13,17,32H,14-16H2,(H2,33,34,38) |
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| InChIKey | IJKPXRXBADISLM-UHFFFAOYSA-N |
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| XLogP | 6.56 |
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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 | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 593.89 |
| LogP ≤ 5 | 6.56 |
| 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]methyl]-3-[(3-fluorophenyl)methyl]urea with MolForge
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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]methyl]-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]methyl]-3-[(3-fluorophenyl)methyl]urea (CID 21065548) is 1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-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]methyl]-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]methyl]-3-[(3-fluorophenyl)methyl]urea is O=C(NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1)NCc1cccc(F)c1.
What is the InChIKey of 1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-[(3-fluorophenyl)methyl]urea?
The InChIKey is IJKPXRXBADISLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrClFN6O/c29-23-17-35-37-26(13-25(36-27(23)37)22-6-1-2-7-24(22)30)32-14-18-8-10-19(11-9-18)15-33-28(38)34-16-20-4-3-5-21(31)12-20/h1-13,17,32H,14-16H2,(H2,33,34,38).
What are the key properties of 1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-[(3-fluorophenyl)methyl]urea?
1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-[(3-fluorophenyl)methyl]urea has a molecular weight of 593.89 g/mol, XLogP of 6.56, 8 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]methyl]-3-[(3-fluorophenyl)methyl]urea is sourced from PubChem (CID 21065548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).