About 6-[4-[2-(5-chloro-3-pyridinyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methyl-N-oxopyridine-3-carboxamide
6-[4-[2-(5-chloro-3-pyridinyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methyl-N-oxopyridine-3-carboxamide (PubChem CID 143195406) has the molecular formula C27H30ClN7O2
and a molecular weight of 520.04 g/mol. Its IUPAC name is 6-[4-[2-(5-chloro-3-pyridinyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methyl-N-oxopyridine-3-carboxamide.
Molecular Properties
| Compound Name | 6-[4-[2-(5-chloro-3-pyridinyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methyl-N-oxopyridine-3-carboxamide |
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| PubChem CID | 143195406 |
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| Molecular Formula | C27H30ClN7O2 |
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| Molecular Weight | 520.04 g/mol |
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| Exact Mass | 519.21 |
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| IUPAC Name | 6-[4-[2-(5-chloro-3-pyridinyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methyl-N-oxopyridine-3-carboxamide |
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| SMILES | Cc1cc(C(=O)N=O)cnc1N1CCN(c2cc(-c3cncc(Cl)c3)nc(N3CCCC3C)c2)C(C)C1 |
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| InChI | InChI=1S/C27H30ClN7O2/c1-17-9-21(27(36)32-37)14-30-26(17)33-7-8-34(19(3)16-33)23-11-24(20-10-22(28)15-29-13-20)31-25(12-23)35-6-4-5-18(35)2/h9-15,18-19H,4-8,16H2,1-3H3 |
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| InChIKey | FBSCPXCZNFWMMG-UHFFFAOYSA-N |
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| XLogP | 5.11 |
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| TPSA | 94.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.04 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 6-[4-[2-(5-chloro-3-pyridinyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methyl-N-oxopyridine-3-carboxamide?
The IUPAC name of 6-[4-[2-(5-chloro-3-pyridinyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methyl-N-oxopyridine-3-carboxamide (CID 143195406) is 6-[4-[2-(5-chloro-3-pyridinyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methyl-N-oxopyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[2-(5-chloro-3-pyridinyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methyl-N-oxopyridine-3-carboxamide?
The canonical SMILES for 6-[4-[2-(5-chloro-3-pyridinyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methyl-N-oxopyridine-3-carboxamide is Cc1cc(C(=O)N=O)cnc1N1CCN(c2cc(-c3cncc(Cl)c3)nc(N3CCCC3C)c2)C(C)C1.
What is the InChIKey of 6-[4-[2-(5-chloro-3-pyridinyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methyl-N-oxopyridine-3-carboxamide?
The InChIKey is FBSCPXCZNFWMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O2/c1-17-9-21(27(36)32-37)14-30-26(17)33-7-8-34(19(3)16-33)23-11-24(20-10-22(28)15-29-13-20)31-25(12-23)35-6-4-5-18(35)2/h9-15,18-19H,4-8,16H2,1-3H3.
What are the key properties of 6-[4-[2-(5-chloro-3-pyridinyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methyl-N-oxopyridine-3-carboxamide?
6-[4-[2-(5-chloro-3-pyridinyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methyl-N-oxopyridine-3-carboxamide has a molecular weight of 520.04 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(5-chloro-3-pyridinyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methyl-N-oxopyridine-3-carboxamide is sourced from PubChem (CID 143195406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).