About 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide
5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide (PubChem CID 57390764) has the molecular formula C22H28Cl2N8O2
and a molecular weight of 507.43 g/mol. Its IUPAC name is 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide.
Molecular Properties
| Compound Name | 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide |
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| PubChem CID | 57390764 |
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| Molecular Formula | C22H28Cl2N8O2 |
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| Molecular Weight | 507.43 g/mol |
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| Exact Mass | 506.17 |
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| IUPAC Name | 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide |
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| SMILES | CC[C@H]1CN(c2ncc(C(N)=O)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 |
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| InChI | InChI=1S/C22H28Cl2N8O2/c1-2-13-12-31(21-18(24)28-16(11-27-21)20(26)33)9-10-32(13)14-5-7-30(8-6-14)22(34)15-3-4-17(23)29-19(15)25/h3-4,11,13-14H,2,5-10,12H2,1H3,(H2,25,29)(H2,26,33)/t13-/m0/s1 |
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| InChIKey | XKWUNFUNQBEBRO-ZDUSSCGKSA-N |
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| XLogP | 2.06 |
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| TPSA | 134.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.43 |
| LogP ≤ 5 | 2.06 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide (CID 57390764) is 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide is CC[C@H]1CN(c2ncc(C(N)=O)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.
What is the InChIKey of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide?
The InChIKey is XKWUNFUNQBEBRO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H28Cl2N8O2/c1-2-13-12-31(21-18(24)28-16(11-27-21)20(26)33)9-10-32(13)14-5-7-30(8-6-14)22(34)15-3-4-17(23)29-19(15)25/h3-4,11,13-14H,2,5-10,12H2,1H3,(H2,25,29)(H2,26,33)/t13-/m0/s1.
What are the key properties of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide?
5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide has a molecular weight of 507.43 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 57390764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).