About 3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide
3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide (PubChem CID 167178633) has the molecular formula C26H31IN8O2
and a molecular weight of 614.49 g/mol. Its IUPAC name is 3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide.
Molecular Properties
| Compound Name | 3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide |
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| PubChem CID | 167178633 |
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| Molecular Formula | C26H31IN8O2 |
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| Molecular Weight | 614.49 g/mol |
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| Exact Mass | 614.16 |
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| IUPAC Name | 3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide |
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| SMILES | CN(c1ccc(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCOCC3)n2)cc1)C1CCN(I)CC1 |
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| InChI | InChI=1S/C26H31IN8O2/c1-33(20-7-10-35(27)11-8-20)19-4-2-18(3-5-19)21-17-30-25(28)24(31-21)26(36)32-22-16-29-9-6-23(22)34-12-14-37-15-13-34/h2-6,9,16-17,20H,7-8,10-15H2,1H3,(H2,28,30)(H,32,36) |
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| InChIKey | QUSMJSGKXVEVGX-UHFFFAOYSA-N |
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| XLogP | 3.46 |
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| TPSA | 112.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 614.49 |
| LogP ≤ 5 | 3.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide (CID 167178633) is 3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide is CN(c1ccc(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCOCC3)n2)cc1)C1CCN(I)CC1.
What is the InChIKey of 3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide?
The InChIKey is QUSMJSGKXVEVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31IN8O2/c1-33(20-7-10-35(27)11-8-20)19-4-2-18(3-5-19)21-17-30-25(28)24(31-21)26(36)32-22-16-29-9-6-23(22)34-12-14-37-15-13-34/h2-6,9,16-17,20H,7-8,10-15H2,1H3,(H2,28,30)(H,32,36).
What are the key properties of 3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide?
3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide has a molecular weight of 614.49 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide is sourced from PubChem (CID 167178633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).