About 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]but-2-enamide
3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]but-2-enamide (PubChem CID 138665599) has the molecular formula C19H27N5O
and a molecular weight of 341.46 g/mol. Its IUPAC name is 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]but-2-enamide.
Molecular Properties
| Compound Name | 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]but-2-enamide |
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| PubChem CID | 138665599 |
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| Molecular Formula | C19H27N5O |
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| Molecular Weight | 341.46 g/mol |
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| Exact Mass | 341.22 |
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| IUPAC Name | 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]but-2-enamide |
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| SMILES | C=N/C(NC1(C)CC1)=C(\C)C(C(=O)NCc1cnc(C)cn1)=C(C)C |
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| InChI | InChI=1S/C19H27N5O/c1-12(2)16(14(4)17(20-6)24-19(5)7-8-19)18(25)23-11-15-10-21-13(3)9-22-15/h9-10,24H,6-8,11H2,1-5H3,(H,23,25)/b17-14- |
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| InChIKey | XKDPCEIYGJMPGW-VKAVYKQESA-N |
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| XLogP | 2.81 |
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| TPSA | 79.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 25 |
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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 | 341.46 |
| LogP ≤ 5 | 2.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]but-2-enamide?
The IUPAC name of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]but-2-enamide (CID 138665599) is 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]but-2-enamide.
What is the SMILES notation for 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]but-2-enamide?
The canonical SMILES for 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]but-2-enamide is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)NCc1cnc(C)cn1)=C(C)C.
What is the InChIKey of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]but-2-enamide?
The InChIKey is XKDPCEIYGJMPGW-VKAVYKQESA-N. The full InChI is InChI=1S/C19H27N5O/c1-12(2)16(14(4)17(20-6)24-19(5)7-8-19)18(25)23-11-15-10-21-13(3)9-22-15/h9-10,24H,6-8,11H2,1-5H3,(H,23,25)/b17-14-.
What are the key properties of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]but-2-enamide?
3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]but-2-enamide has a molecular weight of 341.46 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]but-2-enamide is sourced from PubChem (CID 138665599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).