About 5-[3-butan-2-ylimino-3-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)propanimidoyl]-3-(difluoromethoxy)pyridin-2-amine
5-[3-butan-2-ylimino-3-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)propanimidoyl]-3-(difluoromethoxy)pyridin-2-amine (PubChem CID 123427935) has the molecular formula C23H33F2N5O2
and a molecular weight of 449.55 g/mol. Its IUPAC name is 5-[3-butan-2-ylimino-3-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)propanimidoyl]-3-(difluoromethoxy)pyridin-2-amine.
Molecular Properties
| Compound Name | 5-[3-butan-2-ylimino-3-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)propanimidoyl]-3-(difluoromethoxy)pyridin-2-amine |
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| PubChem CID | 123427935 |
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| Molecular Formula | C23H33F2N5O2 |
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| Molecular Weight | 449.55 g/mol |
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| Exact Mass | 449.26 |
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| IUPAC Name | 5-[3-butan-2-ylimino-3-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)propanimidoyl]-3-(difluoromethoxy)pyridin-2-amine |
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| SMILES | [H]/N=C(/C/C(=N/C(C)CC)C1C2CC(N3CCOCC3)CC21)c1cnc(N)c(OC(F)F)c1 |
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| InChI | InChI=1S/C23H33F2N5O2/c1-3-13(2)29-19(11-18(26)14-8-20(32-23(24)25)22(27)28-12-14)21-16-9-15(10-17(16)21)30-4-6-31-7-5-30/h8,12-13,15-17,21,23,26H,3-7,9-11H2,1-2H3,(H2,27,28)/b26-18-,29-19- |
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| InChIKey | LRBTXKAMSDYDAV-NLZOFWOISA-N |
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| XLogP | 3.62 |
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| TPSA | 96.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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 | 449.55 |
| LogP ≤ 5 | 3.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[3-butan-2-ylimino-3-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)propanimidoyl]-3-(difluoromethoxy)pyridin-2-amine?
The IUPAC name of 5-[3-butan-2-ylimino-3-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)propanimidoyl]-3-(difluoromethoxy)pyridin-2-amine (CID 123427935) is 5-[3-butan-2-ylimino-3-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)propanimidoyl]-3-(difluoromethoxy)pyridin-2-amine.
What is the SMILES notation for 5-[3-butan-2-ylimino-3-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)propanimidoyl]-3-(difluoromethoxy)pyridin-2-amine?
The canonical SMILES for 5-[3-butan-2-ylimino-3-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)propanimidoyl]-3-(difluoromethoxy)pyridin-2-amine is [H]/N=C(/C/C(=N/C(C)CC)C1C2CC(N3CCOCC3)CC21)c1cnc(N)c(OC(F)F)c1.
What is the InChIKey of 5-[3-butan-2-ylimino-3-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)propanimidoyl]-3-(difluoromethoxy)pyridin-2-amine?
The InChIKey is LRBTXKAMSDYDAV-NLZOFWOISA-N. The full InChI is InChI=1S/C23H33F2N5O2/c1-3-13(2)29-19(11-18(26)14-8-20(32-23(24)25)22(27)28-12-14)21-16-9-15(10-17(16)21)30-4-6-31-7-5-30/h8,12-13,15-17,21,23,26H,3-7,9-11H2,1-2H3,(H2,27,28)/b26-18-,29-19-.
What are the key properties of 5-[3-butan-2-ylimino-3-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)propanimidoyl]-3-(difluoromethoxy)pyridin-2-amine?
5-[3-butan-2-ylimino-3-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)propanimidoyl]-3-(difluoromethoxy)pyridin-2-amine has a molecular weight of 449.55 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-butan-2-ylimino-3-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)propanimidoyl]-3-(difluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 123427935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).