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

C31H35N7O3 — CID 159866182

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

1-hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one (PubChem CID 159866182) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is 1-hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one.

Molecular Properties

• Compound Name: 1-hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one
• PubChem CID: 159866182
• Molecular Formula: C31H35N7O3
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.28
• IUPAC Name: 1-hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one
• SMILES: O=C(CO)CCCCCCn1ncc2ccc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)cc21
• InChI: InChI=1S/C31H35N7O3/c39-22-27(40)5-3-1-2-4-13-38-29-19-23(6-7-24(29)20-33-38)28-21-37-14-12-32-31(37)30(35-28)34-25-8-10-26(11-9-25)36-15-17-41-18-16-36/h6-12,14,19-21,39H,1-5,13,15-18,22H2,(H,34,35)
• InChIKey: WRJRWFGNNIFNHK-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 109.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 1-hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one (CID 159866182) is 1-hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one.

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

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

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

The InChIKey is WRJRWFGNNIFNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O3/c39-22-27(40)5-3-1-2-4-13-38-29-19-23(6-7-24(29)20-33-38)28-21-37-14-12-32-31(37)30(35-28)34-25-8-10-26(11-9-25)36-15-17-41-18-16-36/h6-12,14,19-21,39H,1-5,13,15-18,22H2,(H,34,35).

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

1-hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one has a molecular weight of 553.67 g/mol, XLogP of 4.84, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one is sourced from PubChem (CID 159866182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).