About [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]methanone
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]methanone (PubChem CID 58662387) has the molecular formula C33H30ClFN6O
and a molecular weight of 581.10 g/mol. Its IUPAC name is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]methanone.
Molecular Properties
| Compound Name | [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]methanone |
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| PubChem CID | 58662387 |
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| Molecular Formula | C33H30ClFN6O |
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| Molecular Weight | 581.10 g/mol |
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| Exact Mass | 580.22 |
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| IUPAC Name | [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]methanone |
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| SMILES | O=C(c1ccc(Nc2cc(-c3ccccc3)nc3cc(C4CC4)nn23)cc1)N1CCN(Cc2c(F)cccc2Cl)CC1 |
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| InChI | InChI=1S/C33H30ClFN6O/c34-27-7-4-8-28(35)26(27)21-39-15-17-40(18-16-39)33(42)24-11-13-25(14-12-24)36-31-19-29(22-5-2-1-3-6-22)37-32-20-30(23-9-10-23)38-41(31)32/h1-8,11-14,19-20,23,36H,9-10,15-18,21H2 |
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| InChIKey | SDRHINOWVSULSV-UHFFFAOYSA-N |
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| XLogP | 6.77 |
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| TPSA | 65.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 581.10 |
| LogP ≤ 5 | 6.77 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]methanone?
The IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]methanone (CID 58662387) is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]methanone.
What is the SMILES notation for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]methanone?
The canonical SMILES for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]methanone is O=C(c1ccc(Nc2cc(-c3ccccc3)nc3cc(C4CC4)nn23)cc1)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]methanone?
The InChIKey is SDRHINOWVSULSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClFN6O/c34-27-7-4-8-28(35)26(27)21-39-15-17-40(18-16-39)33(42)24-11-13-25(14-12-24)36-31-19-29(22-5-2-1-3-6-22)37-32-20-30(23-9-10-23)38-41(31)32/h1-8,11-14,19-20,23,36H,9-10,15-18,21H2.
What are the key properties of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]methanone?
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]methanone has a molecular weight of 581.10 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]methanone is sourced from PubChem (CID 58662387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).