About 6-chloro-N-[3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]pyridine-3-carboxamide
6-chloro-N-[3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]pyridine-3-carboxamide (PubChem CID 11706678) has the molecular formula C29H24ClN7O3
and a molecular weight of 554.01 g/mol. Its IUPAC name is 6-chloro-N-[3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 6-chloro-N-[3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]pyridine-3-carboxamide |
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| PubChem CID | 11706678 |
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| Molecular Formula | C29H24ClN7O3 |
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| Molecular Weight | 554.01 g/mol |
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| Exact Mass | 553.16 |
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| IUPAC Name | 6-chloro-N-[3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]pyridine-3-carboxamide |
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| SMILES | O=C(Nc1cccc(-c2cn3ccnc3c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)c1)c1ccc(Cl)nc1 |
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| InChI | InChI=1S/C29H24ClN7O3/c30-25-9-6-21(17-32-25)28(38)34-23-3-1-2-20(16-23)24-18-37-11-10-31-27(37)26(35-24)33-22-7-4-19(5-8-22)29(39)36-12-14-40-15-13-36/h1-11,16-18H,12-15H2,(H,33,35)(H,34,38) |
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| InChIKey | GXVQYIHUVRSKOS-UHFFFAOYSA-N |
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| XLogP | 4.91 |
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| TPSA | 113.75 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 554.01 |
| LogP ≤ 5 | 4.91 |
| 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 6-chloro-N-[3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]pyridine-3-carboxamide (CID 11706678) is 6-chloro-N-[3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]pyridine-3-carboxamide is O=C(Nc1cccc(-c2cn3ccnc3c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)c1)c1ccc(Cl)nc1.
What is the InChIKey of 6-chloro-N-[3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]pyridine-3-carboxamide?
The InChIKey is GXVQYIHUVRSKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN7O3/c30-25-9-6-21(17-32-25)28(38)34-23-3-1-2-20(16-23)24-18-37-11-10-31-27(37)26(35-24)33-22-7-4-19(5-8-22)29(39)36-12-14-40-15-13-36/h1-11,16-18H,12-15H2,(H,33,35)(H,34,38).
What are the key properties of 6-chloro-N-[3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]pyridine-3-carboxamide?
6-chloro-N-[3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 554.01 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 11706678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).