About [3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate
[3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate (PubChem CID 155103005) has the molecular formula C20H22ClFN6O5
and a molecular weight of 480.88 g/mol. Its IUPAC name is [3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate.
Molecular Properties
| Compound Name | [3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate |
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| PubChem CID | 155103005 |
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| Molecular Formula | C20H22ClFN6O5 |
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| Molecular Weight | 480.88 g/mol |
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| Exact Mass | 480.13 |
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| IUPAC Name | [3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate |
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| SMILES | CNC(=O)Oc1cc(Cl)nc2c(C(=O)NC(C)COCc3cc(N)c(OC)cc3F)cnn12 |
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| InChI | InChI=1S/C20H22ClFN6O5/c1-10(8-32-9-11-4-14(23)15(31-3)5-13(11)22)26-19(29)12-7-25-28-17(33-20(30)24-2)6-16(21)27-18(12)28/h4-7,10H,8-9,23H2,1-3H3,(H,24,30)(H,26,29) |
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| InChIKey | DUVHEEKSMIKDSL-UHFFFAOYSA-N |
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| XLogP | 2.17 |
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| TPSA | 142.10 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 480.88 |
| LogP ≤ 5 | 2.17 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate?
The IUPAC name of [3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate (CID 155103005) is [3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate.
What is the SMILES notation for [3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate?
The canonical SMILES for [3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate is CNC(=O)Oc1cc(Cl)nc2c(C(=O)NC(C)COCc3cc(N)c(OC)cc3F)cnn12.
What is the InChIKey of [3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate?
The InChIKey is DUVHEEKSMIKDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN6O5/c1-10(8-32-9-11-4-14(23)15(31-3)5-13(11)22)26-19(29)12-7-25-28-17(33-20(30)24-2)6-16(21)27-18(12)28/h4-7,10H,8-9,23H2,1-3H3,(H,24,30)(H,26,29).
What are the key properties of [3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate?
[3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate has a molecular weight of 480.88 g/mol, XLogP of 2.17, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate is sourced from PubChem (CID 155103005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).