8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one

C36H43N7O4 — CID 159866183

About 8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one

8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one (PubChem CID 159866183) has the molecular formula C36H43N7O4 and a molecular weight of 637.79 g/mol. Its IUPAC name is 8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one.

Molecular Properties

• Compound Name: 8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one
• PubChem CID: 159866183
• Molecular Formula: C36H43N7O4
• Molecular Weight: 637.79 g/mol
• Exact Mass: 637.34
• IUPAC Name: 8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one
• SMILES: O=C(CCCCCCn1ncc2ccc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)cc21)COC1CCCCO1
• InChI: InChI=1S/C36H43N7O4/c44-31(26-47-34-8-4-6-20-46-34)7-3-1-2-5-16-43-33-23-27(9-10-28(33)24-38-43)32-25-42-17-15-37-36(42)35(40-32)39-29-11-13-30(14-12-29)41-18-21-45-22-19-41/h9-15,17,23-25,34H,1-8,16,18-22,26H2,(H,39,40)
• InChIKey: XDOCKCGRJQAJPJ-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 108.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.79
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of 8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one?

The IUPAC name of 8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one (CID 159866183) is 8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one.

What is the SMILES notation for 8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one?

The canonical SMILES for 8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one is O=C(CCCCCCn1ncc2ccc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)cc21)COC1CCCCO1.

What is the InChIKey of 8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one?

The InChIKey is XDOCKCGRJQAJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7O4/c44-31(26-47-34-8-4-6-20-46-34)7-3-1-2-5-16-43-33-23-27(9-10-28(33)24-38-43)32-25-42-17-15-37-36(42)35(40-32)39-29-11-13-30(14-12-29)41-18-21-45-22-19-41/h9-15,17,23-25,34H,1-8,16,18-22,26H2,(H,39,40).

What are the key properties of 8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one?

8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one has a molecular weight of 637.79 g/mol, XLogP of 6.39, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one is sourced from PubChem (CID 159866183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).