About 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;N-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloroacetamide;2-chloroacetyl chloride;methane
6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;N-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloroacetamide;2-chloroacetyl chloride;methane (PubChem CID 161015392) has the molecular formula C25H33Cl3N6O2
and a molecular weight of 555.94 g/mol. Its IUPAC name is 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;N-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloroacetamide;2-chloroacetyl chloride;methane.
Molecular Properties
| Compound Name | 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;N-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloroacetamide;2-chloroacetyl chloride;methane |
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| PubChem CID | 161015392 |
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| Molecular Formula | C25H33Cl3N6O2 |
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| Molecular Weight | 555.94 g/mol |
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| Exact Mass | 554.17 |
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| IUPAC Name | 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;N-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloroacetamide;2-chloroacetyl chloride;methane |
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| SMILES | C.Nc1cccc(N2CC3CC3C2)n1.O=C(CCl)Nc1cccc(N2CC3CC3C2)n1.O=C(Cl)CCl |
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| InChI | InChI=1S/C12H14ClN3O.C10H13N3.C2H2Cl2O.CH4/c13-5-12(17)15-10-2-1-3-11(14-10)16-6-8-4-9(8)7-16;11-9-2-1-3-10(12-9)13-5-7-4-8(7)6-13;3-1-2(4)5;/h1-3,8-9H,4-7H2,(H,14,15,17);1-3,7-8H,4-6H2,(H2,11,12);1H2;1H4 |
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| InChIKey | TXQQVLBWDARIOD-UHFFFAOYSA-N |
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| XLogP | 4.46 |
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| TPSA | 104.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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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 | 555.94 |
| LogP ≤ 5 | 4.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Analyze 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;N-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloroacetamide;2-chloroacetyl chloride;methane with MolForge
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Frequently Asked Questions
What is the IUPAC name of 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;N-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloroacetamide;2-chloroacetyl chloride;methane?
The IUPAC name of 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;N-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloroacetamide;2-chloroacetyl chloride;methane (CID 161015392) is 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;N-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloroacetamide;2-chloroacetyl chloride;methane.
What is the SMILES notation for 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;N-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloroacetamide;2-chloroacetyl chloride;methane?
The canonical SMILES for 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;N-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloroacetamide;2-chloroacetyl chloride;methane is C.Nc1cccc(N2CC3CC3C2)n1.O=C(CCl)Nc1cccc(N2CC3CC3C2)n1.O=C(Cl)CCl.
What is the InChIKey of 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;N-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloroacetamide;2-chloroacetyl chloride;methane?
The InChIKey is TXQQVLBWDARIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O.C10H13N3.C2H2Cl2O.CH4/c13-5-12(17)15-10-2-1-3-11(14-10)16-6-8-4-9(8)7-16;11-9-2-1-3-10(12-9)13-5-7-4-8(7)6-13;3-1-2(4)5;/h1-3,8-9H,4-7H2,(H,14,15,17);1-3,7-8H,4-6H2,(H2,11,12);1H2;1H4.
What are the key properties of 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;N-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloroacetamide;2-chloroacetyl chloride;methane?
6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;N-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloroacetamide;2-chloroacetyl chloride;methane has a molecular weight of 555.94 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridin-2-amine;N-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloroacetamide;2-chloroacetyl chloride;methane is sourced from PubChem (CID 161015392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).