About 2-(benzenesulfonyl)-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
2-(benzenesulfonyl)-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (PubChem CID 3560556) has the molecular formula C22H21N5O3S
and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.
Molecular Properties
| Compound Name | 2-(benzenesulfonyl)-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile |
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| PubChem CID | 3560556 |
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| Molecular Formula | C22H21N5O3S |
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| Molecular Weight | 435.51 g/mol |
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| Exact Mass | 435.14 |
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| IUPAC Name | 2-(benzenesulfonyl)-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile |
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| SMILES | CN1CCN(c2nc3ccccn3c(=O)c2C=C(C#N)S(=O)(=O)c2ccccc2)CC1 |
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| InChI | InChI=1S/C22H21N5O3S/c1-25-11-13-26(14-12-25)21-19(22(28)27-10-6-5-9-20(27)24-21)15-18(16-23)31(29,30)17-7-3-2-4-8-17/h2-10,15H,11-14H2,1H3 |
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| InChIKey | CFFGQTVSSJLVLZ-UHFFFAOYSA-N |
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| XLogP | 1.78 |
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| TPSA | 98.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 31 |
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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 | 435.51 |
| LogP ≤ 5 | 1.78 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(benzenesulfonyl)-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (CID 3560556) is 2-(benzenesulfonyl)-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is CN1CCN(c2nc3ccccn3c(=O)c2C=C(C#N)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-(benzenesulfonyl)-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
The InChIKey is CFFGQTVSSJLVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-25-11-13-26(14-12-25)21-19(22(28)27-10-6-5-9-20(27)24-21)15-18(16-23)31(29,30)17-7-3-2-4-8-17/h2-10,15H,11-14H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
2-(benzenesulfonyl)-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile has a molecular weight of 435.51 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 3560556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).