About 2-[(2S)-4-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
2-[(2S)-4-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 146478378) has the molecular formula C22H32N6O2
and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-[(2S)-4-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
Molecular Properties
| Compound Name | 2-[(2S)-4-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile |
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| PubChem CID | 146478378 |
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| Molecular Formula | C22H32N6O2 |
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| Molecular Weight | 412.54 g/mol |
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| Exact Mass | 412.26 |
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| IUPAC Name | 2-[(2S)-4-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile |
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| SMILES | C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc(C)c2CC)C[C@@H]1CC#N |
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| InChI | InChI=1S/C22H32N6O2/c1-5-19-16(3)24-22(30-15-18-8-7-11-26(18)4)25-21(19)27-12-13-28(20(29)6-2)17(14-27)9-10-23/h6,17-18H,2,5,7-9,11-15H2,1,3-4H3/t17-,18-/m0/s1 |
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| InChIKey | IHEZVXMMKBGPLT-ROUUACIJSA-N |
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| XLogP | 1.94 |
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| TPSA | 85.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 30 |
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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 | 412.54 |
| LogP ≤ 5 | 1.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(2S)-4-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 146478378) is 2-[(2S)-4-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc(C)c2CC)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is IHEZVXMMKBGPLT-ROUUACIJSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-5-19-16(3)24-22(30-15-18-8-7-11-26(18)4)25-21(19)27-12-13-28(20(29)6-2)17(14-27)9-10-23/h6,17-18H,2,5,7-9,11-15H2,1,3-4H3/t17-,18-/m0/s1.
What are the key properties of 2-[(2S)-4-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 412.54 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 146478378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).