About 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-N-(oxan-2-yloxy)heptanamide
7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-N-(oxan-2-yloxy)heptanamide (PubChem CID 166785061) has the molecular formula C35H42N8O4
and a molecular weight of 638.77 g/mol. Its IUPAC name is 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-N-(oxan-2-yloxy)heptanamide.
Molecular Properties
| Compound Name | 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-N-(oxan-2-yloxy)heptanamide |
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| PubChem CID | 166785061 |
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| Molecular Formula | C35H42N8O4 |
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| Molecular Weight | 638.77 g/mol |
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| Exact Mass | 638.33 |
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| IUPAC Name | 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-N-(oxan-2-yloxy)heptanamide |
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| SMILES | O=C(CCCCCCn1ncc2ccc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)cc21)NOC1CCCCO1 |
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| InChI | InChI=1S/C35H42N8O4/c44-32(40-47-33-8-4-6-20-46-33)7-3-1-2-5-16-43-31-23-26(9-10-27(31)24-37-43)30-25-42-17-15-36-35(42)34(39-30)38-28-11-13-29(14-12-28)41-18-21-45-22-19-41/h9-15,17,23-25,33H,1-8,16,18-22H2,(H,38,39)(H,40,44) |
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| InChIKey | GYYUJYKIWJLLQH-UHFFFAOYSA-N |
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| XLogP | 5.85 |
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| TPSA | 120.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 638.77 |
| LogP ≤ 5 | 5.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-N-(oxan-2-yloxy)heptanamide?
The IUPAC name of 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-N-(oxan-2-yloxy)heptanamide (CID 166785061) is 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-N-(oxan-2-yloxy)heptanamide.
What is the SMILES notation for 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-N-(oxan-2-yloxy)heptanamide?
The canonical SMILES for 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-N-(oxan-2-yloxy)heptanamide is O=C(CCCCCCn1ncc2ccc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)cc21)NOC1CCCCO1.
What is the InChIKey of 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-N-(oxan-2-yloxy)heptanamide?
The InChIKey is GYYUJYKIWJLLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N8O4/c44-32(40-47-33-8-4-6-20-46-33)7-3-1-2-5-16-43-31-23-26(9-10-27(31)24-37-43)30-25-42-17-15-36-35(42)34(39-30)38-28-11-13-29(14-12-28)41-18-21-45-22-19-41/h9-15,17,23-25,33H,1-8,16,18-22H2,(H,38,39)(H,40,44).
What are the key properties of 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-N-(oxan-2-yloxy)heptanamide?
7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-N-(oxan-2-yloxy)heptanamide has a molecular weight of 638.77 g/mol, XLogP of 5.85, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-N-(oxan-2-yloxy)heptanamide is sourced from PubChem (CID 166785061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).