About 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-[4-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;hydrochloride
3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-[4-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;hydrochloride (PubChem CID 10231704) has the molecular formula C26H33ClN8O3S
and a molecular weight of 573.12 g/mol. Its IUPAC name is 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-[4-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;hydrochloride.
Molecular Properties
| Compound Name | 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-[4-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;hydrochloride |
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| PubChem CID | 10231704 |
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| Molecular Formula | C26H33ClN8O3S |
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| Molecular Weight | 573.12 g/mol |
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| Exact Mass | 572.21 |
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| IUPAC Name | 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-[4-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;hydrochloride |
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| SMILES | CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cnccc4CN4CCCC4)n3)cc2)CC1.Cl |
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| InChI | InChI=1S/C26H32N8O3S.ClH/c1-32-12-14-34(15-13-32)38(36,37)21-6-4-19(5-7-21)23-17-29-25(27)24(30-23)26(35)31-22-16-28-9-8-20(22)18-33-10-2-3-11-33;/h4-9,16-17H,2-3,10-15,18H2,1H3,(H2,27,29)(H,31,35);1H |
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| InChIKey | QBKRLYBIZSPOLG-UHFFFAOYSA-N |
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| XLogP | 2.33 |
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| TPSA | 137.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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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 | 573.12 |
| LogP ≤ 5 | 2.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-[4-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;hydrochloride?
The IUPAC name of 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-[4-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;hydrochloride (CID 10231704) is 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-[4-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-[4-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-[4-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;hydrochloride is CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cnccc4CN4CCCC4)n3)cc2)CC1.Cl.
What is the InChIKey of 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-[4-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;hydrochloride?
The InChIKey is QBKRLYBIZSPOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3S.ClH/c1-32-12-14-34(15-13-32)38(36,37)21-6-4-19(5-7-21)23-17-29-25(27)24(30-23)26(35)31-22-16-28-9-8-20(22)18-33-10-2-3-11-33;/h4-9,16-17H,2-3,10-15,18H2,1H3,(H2,27,29)(H,31,35);1H.
What are the key properties of 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-[4-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;hydrochloride?
3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-[4-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;hydrochloride has a molecular weight of 573.12 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-[4-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;hydrochloride is sourced from PubChem (CID 10231704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).