About (2S)-N-[1-[2-(dimethylamino)ethyl]-2-oxo-5-pyridin-4-yl-3-pyridinyl]-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanamide
(2S)-N-[1-[2-(dimethylamino)ethyl]-2-oxo-5-pyridin-4-yl-3-pyridinyl]-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanamide (PubChem CID 71462293) has the molecular formula C31H34N6O2
and a molecular weight of 522.65 g/mol. Its IUPAC name is (2S)-N-[1-[2-(dimethylamino)ethyl]-2-oxo-5-pyridin-4-yl-3-pyridinyl]-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanamide.
Molecular Properties
| Compound Name | (2S)-N-[1-[2-(dimethylamino)ethyl]-2-oxo-5-pyridin-4-yl-3-pyridinyl]-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanamide |
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| PubChem CID | 71462293 |
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| Molecular Formula | C31H34N6O2 |
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| Molecular Weight | 522.65 g/mol |
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| Exact Mass | 522.27 |
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| IUPAC Name | (2S)-N-[1-[2-(dimethylamino)ethyl]-2-oxo-5-pyridin-4-yl-3-pyridinyl]-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanamide |
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| SMILES | CN(C)CCn1cc(-c2ccncc2)cc(NC(=O)[C@H](Cc2ccccc2)NC2(c3ccccn3)CC2)c1=O |
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| InChI | InChI=1S/C31H34N6O2/c1-36(2)18-19-37-22-25(24-11-16-32-17-12-24)21-27(30(37)39)34-29(38)26(20-23-8-4-3-5-9-23)35-31(13-14-31)28-10-6-7-15-33-28/h3-12,15-17,21-22,26,35H,13-14,18-20H2,1-2H3,(H,34,38)/t26-/m0/s1 |
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| InChIKey | CFUQJRQSRBNLSO-SANMLTNESA-N |
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| XLogP | 3.70 |
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| TPSA | 92.15 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 522.65 |
| LogP ≤ 5 | 3.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-N-[1-[2-(dimethylamino)ethyl]-2-oxo-5-pyridin-4-yl-3-pyridinyl]-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanamide?
The IUPAC name of (2S)-N-[1-[2-(dimethylamino)ethyl]-2-oxo-5-pyridin-4-yl-3-pyridinyl]-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanamide (CID 71462293) is (2S)-N-[1-[2-(dimethylamino)ethyl]-2-oxo-5-pyridin-4-yl-3-pyridinyl]-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanamide.
What is the SMILES notation for (2S)-N-[1-[2-(dimethylamino)ethyl]-2-oxo-5-pyridin-4-yl-3-pyridinyl]-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanamide?
The canonical SMILES for (2S)-N-[1-[2-(dimethylamino)ethyl]-2-oxo-5-pyridin-4-yl-3-pyridinyl]-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanamide is CN(C)CCn1cc(-c2ccncc2)cc(NC(=O)[C@H](Cc2ccccc2)NC2(c3ccccn3)CC2)c1=O.
What is the InChIKey of (2S)-N-[1-[2-(dimethylamino)ethyl]-2-oxo-5-pyridin-4-yl-3-pyridinyl]-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanamide?
The InChIKey is CFUQJRQSRBNLSO-SANMLTNESA-N. The full InChI is InChI=1S/C31H34N6O2/c1-36(2)18-19-37-22-25(24-11-16-32-17-12-24)21-27(30(37)39)34-29(38)26(20-23-8-4-3-5-9-23)35-31(13-14-31)28-10-6-7-15-33-28/h3-12,15-17,21-22,26,35H,13-14,18-20H2,1-2H3,(H,34,38)/t26-/m0/s1.
What are the key properties of (2S)-N-[1-[2-(dimethylamino)ethyl]-2-oxo-5-pyridin-4-yl-3-pyridinyl]-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanamide?
(2S)-N-[1-[2-(dimethylamino)ethyl]-2-oxo-5-pyridin-4-yl-3-pyridinyl]-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanamide has a molecular weight of 522.65 g/mol, XLogP of 3.70, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[2-(dimethylamino)ethyl]-2-oxo-5-pyridin-4-yl-3-pyridinyl]-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanamide is sourced from PubChem (CID 71462293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).