About 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea
1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea (PubChem CID 129072265) has the molecular formula C18H18Cl2F2N6O4
and a molecular weight of 491.28 g/mol. Its IUPAC name is 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea.
Molecular Properties
| Compound Name | 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea |
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| PubChem CID | 129072265 |
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| Molecular Formula | C18H18Cl2F2N6O4 |
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| Molecular Weight | 491.28 g/mol |
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| Exact Mass | 490.07 |
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| IUPAC Name | 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea |
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| SMILES | COCCO[C@@H](C)c1c(NC(=O)Nc2cnc(OC(F)F)c(Cl)c2)cnc2cc(Cl)nn12 |
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| InChI | InChI=1S/C18H18Cl2F2N6O4/c1-9(31-4-3-30-2)15-12(8-23-14-6-13(20)27-28(14)15)26-18(29)25-10-5-11(19)16(24-7-10)32-17(21)22/h5-9,17H,3-4H2,1-2H3,(H2,25,26,29)/t9-/m0/s1 |
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| InChIKey | SKNDRVRACOQTRZ-VIFPVBQESA-N |
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| XLogP | 4.40 |
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| TPSA | 111.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 32 |
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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 | 491.28 |
| LogP ≤ 5 | 4.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The IUPAC name of 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea (CID 129072265) is 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea.
What is the SMILES notation for 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The canonical SMILES for 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea is COCCO[C@@H](C)c1c(NC(=O)Nc2cnc(OC(F)F)c(Cl)c2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The InChIKey is SKNDRVRACOQTRZ-VIFPVBQESA-N. The full InChI is InChI=1S/C18H18Cl2F2N6O4/c1-9(31-4-3-30-2)15-12(8-23-14-6-13(20)27-28(14)15)26-18(29)25-10-5-11(19)16(24-7-10)32-17(21)22/h5-9,17H,3-4H2,1-2H3,(H2,25,26,29)/t9-/m0/s1.
What are the key properties of 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea?
1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea has a molecular weight of 491.28 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea is sourced from PubChem (CID 129072265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).