3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide

C35H43N7O5 — CID 153457483

About 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide

3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide (PubChem CID 153457483) has the molecular formula C35H43N7O5 and a molecular weight of 641.77 g/mol. Its IUPAC name is 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide.

Molecular Properties

• Compound Name: 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide
• PubChem CID: 153457483
• Molecular Formula: C35H43N7O5
• Molecular Weight: 641.77 g/mol
• Exact Mass: 641.33
• IUPAC Name: 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide
• SMILES: O=C(CCCCCCNC(=O)c1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1)NOC1CCCCO1
• InChI: InChI=1S/C35H43N7O5/c43-31(40-47-32-11-4-6-21-46-32)10-3-1-2-5-16-37-35(44)27-9-7-8-26(24-27)30-25-42-18-17-36-34(42)33(39-30)38-28-12-14-29(15-13-28)41-19-22-45-23-20-41/h7-9,12-15,17-18,24-25,32H,1-6,10-11,16,19-23H2,(H,37,44)(H,38,39)(H,40,43)
• InChIKey: JCEWLSBKRMOLID-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 131.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.77
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide?

The IUPAC name of 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide (CID 153457483) is 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide.

What is the SMILES notation for 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide?

The canonical SMILES for 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide is O=C(CCCCCCNC(=O)c1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1)NOC1CCCCO1.

What is the InChIKey of 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide?

The InChIKey is JCEWLSBKRMOLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O5/c43-31(40-47-32-11-4-6-21-46-32)10-3-1-2-5-16-37-35(44)27-9-7-8-26(24-27)30-25-42-18-17-36-34(42)33(39-30)38-28-12-14-29(15-13-28)41-19-22-45-23-20-41/h7-9,12-15,17-18,24-25,32H,1-6,10-11,16,19-23H2,(H,37,44)(H,38,39)(H,40,43).

What are the key properties of 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide?

3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide has a molecular weight of 641.77 g/mol, XLogP of 5.23, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide is sourced from PubChem (CID 153457483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).