About (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
(3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90445413) has the molecular formula C23H21F3N6O
and a molecular weight of 454.46 g/mol. Its IUPAC name is (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
Molecular Properties
| Compound Name | (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone |
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| PubChem CID | 90445413 |
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| Molecular Formula | C23H21F3N6O |
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| Molecular Weight | 454.46 g/mol |
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| Exact Mass | 454.17 |
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| IUPAC Name | (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone |
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| SMILES | Cc1cccc(C(=O)N2C3CCC2C(Nc2cnc(C(F)(F)F)cn2)C3)c1-c1ncccn1 |
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| InChI | InChI=1S/C23H21F3N6O/c1-13-4-2-5-15(20(13)21-27-8-3-9-28-21)22(33)32-14-6-7-17(32)16(10-14)31-19-12-29-18(11-30-19)23(24,25)26/h2-5,8-9,11-12,14,16-17H,6-7,10H2,1H3,(H,30,31) |
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| InChIKey | HPNLHVSBEJZSNM-UHFFFAOYSA-N |
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| XLogP | 4.12 |
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| TPSA | 83.90 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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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 | 454.46 |
| LogP ≤ 5 | 4.12 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90445413) is (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1cccc(C(=O)N2C3CCC2C(Nc2cnc(C(F)(F)F)cn2)C3)c1-c1ncccn1.
What is the InChIKey of (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is HPNLHVSBEJZSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O/c1-13-4-2-5-15(20(13)21-27-8-3-9-28-21)22(33)32-14-6-7-17(32)16(10-14)31-19-12-29-18(11-30-19)23(24,25)26/h2-5,8-9,11-12,14,16-17H,6-7,10H2,1H3,(H,30,31).
What are the key properties of (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 454.46 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90445413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).