About 2-[(3-naphthalen-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
2-[(3-naphthalen-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide (PubChem CID 59367593) has the molecular formula C25H27N5O5S
and a molecular weight of 509.59 g/mol. Its IUPAC name is 2-[(3-naphthalen-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 2-[(3-naphthalen-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide |
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| PubChem CID | 59367593 |
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| Molecular Formula | C25H27N5O5S |
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| Molecular Weight | 509.59 g/mol |
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| Exact Mass | 509.17 |
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| IUPAC Name | 2-[(3-naphthalen-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide |
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| SMILES | O=C(NOC1CCCCO1)c1cnc(NC2C3CN(S(=O)(=O)c4ccc5ccccc5c4)CC32)nc1 |
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| InChI | InChI=1S/C25H27N5O5S/c31-24(29-35-22-7-3-4-10-34-22)18-12-26-25(27-13-18)28-23-20-14-30(15-21(20)23)36(32,33)19-9-8-16-5-1-2-6-17(16)11-19/h1-2,5-6,8-9,11-13,20-23H,3-4,7,10,14-15H2,(H,29,31)(H,26,27,28) |
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| InChIKey | NJSIRGPMXHEZLN-UHFFFAOYSA-N |
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| XLogP | 2.55 |
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| TPSA | 122.75 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.59 |
| LogP ≤ 5 | 2.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(3-naphthalen-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3-naphthalen-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide (CID 59367593) is 2-[(3-naphthalen-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3-naphthalen-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3-naphthalen-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide is O=C(NOC1CCCCO1)c1cnc(NC2C3CN(S(=O)(=O)c4ccc5ccccc5c4)CC32)nc1.
What is the InChIKey of 2-[(3-naphthalen-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
The InChIKey is NJSIRGPMXHEZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5S/c31-24(29-35-22-7-3-4-10-34-22)18-12-26-25(27-13-18)28-23-20-14-30(15-21(20)23)36(32,33)19-9-8-16-5-1-2-6-17(16)11-19/h1-2,5-6,8-9,11-13,20-23H,3-4,7,10,14-15H2,(H,29,31)(H,26,27,28).
What are the key properties of 2-[(3-naphthalen-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
2-[(3-naphthalen-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide has a molecular weight of 509.59 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-naphthalen-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 59367593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).