About 4-[(1R,5S)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile
4-[(1R,5S)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile (PubChem CID 59576882) has the molecular formula C24H21FN6O2
and a molecular weight of 444.47 g/mol. Its IUPAC name is 4-[(1R,5S)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile.
Molecular Properties
| Compound Name | 4-[(1R,5S)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile |
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| PubChem CID | 59576882 |
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| Molecular Formula | C24H21FN6O2 |
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| Molecular Weight | 444.47 g/mol |
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| Exact Mass | 444.17 |
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| IUPAC Name | 4-[(1R,5S)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile |
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| SMILES | CN(c1nc(-c2ccncc2F)cc(=O)n1C)C1[C@H]2CN(C(=O)c3ccc(C#N)cc3)C[C@@H]12 |
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| InChI | InChI=1S/C24H21FN6O2/c1-29-21(32)9-20(16-7-8-27-11-19(16)25)28-24(29)30(2)22-17-12-31(13-18(17)22)23(33)15-5-3-14(10-26)4-6-15/h3-9,11,17-18,22H,12-13H2,1-2H3/t17-,18+,22? |
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| InChIKey | BBZNAKWTVIQMBC-VSOVRNOCSA-N |
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| XLogP | 2.06 |
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| TPSA | 95.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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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 | 444.47 |
| LogP ≤ 5 | 2.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 4-[(1R,5S)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[(1R,5S)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile?
The IUPAC name of 4-[(1R,5S)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile (CID 59576882) is 4-[(1R,5S)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(1R,5S)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile?
The canonical SMILES for 4-[(1R,5S)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile is CN(c1nc(-c2ccncc2F)cc(=O)n1C)C1[C@H]2CN(C(=O)c3ccc(C#N)cc3)C[C@@H]12.
What is the InChIKey of 4-[(1R,5S)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile?
The InChIKey is BBZNAKWTVIQMBC-VSOVRNOCSA-N. The full InChI is InChI=1S/C24H21FN6O2/c1-29-21(32)9-20(16-7-8-27-11-19(16)25)28-24(29)30(2)22-17-12-31(13-18(17)22)23(33)15-5-3-14(10-26)4-6-15/h3-9,11,17-18,22H,12-13H2,1-2H3/t17-,18+,22?.
What are the key properties of 4-[(1R,5S)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile?
4-[(1R,5S)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile has a molecular weight of 444.47 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile is sourced from PubChem (CID 59576882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).