5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-hydroxypentanamide

C29H39FN8O6S — CID 171740316

About 5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-hydroxypentanamide

5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-hydroxypentanamide (PubChem CID 171740316) has the molecular formula C29H39FN8O6S and a molecular weight of 646.75 g/mol. Its IUPAC name is 5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-hydroxypentanamide.

Molecular Properties

• Compound Name: 5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-hydroxypentanamide
• PubChem CID: 171740316
• Molecular Formula: C29H39FN8O6S
• Molecular Weight: 646.75 g/mol
• Exact Mass: 646.27
• IUPAC Name: 5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-hydroxypentanamide
• SMILES: COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(CCCCC(=O)NO)CC4)cc(F)cc23)cc1NS(C)(=O)=O
• InChI: InChI=1S/C29H39FN8O6S/c1-43-28-24(35-45(2,41)42)16-20(18-31-28)26-23-17-22(30)15-21(27(23)33-29(32-26)38-11-13-44-14-12-38)19-37-9-7-36(8-10-37)6-4-3-5-25(39)34-40/h15-18,35,40H,3-14,19H2,1-2H3,(H,34,39)
• InChIKey: IBZWAEBPSPAQOB-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 162.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.75
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-hydroxypentanamide?

The IUPAC name of 5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-hydroxypentanamide (CID 171740316) is 5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-hydroxypentanamide.

What is the SMILES notation for 5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-hydroxypentanamide?

The canonical SMILES for 5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-hydroxypentanamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(CCCCC(=O)NO)CC4)cc(F)cc23)cc1NS(C)(=O)=O.

What is the InChIKey of 5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-hydroxypentanamide?

The InChIKey is IBZWAEBPSPAQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN8O6S/c1-43-28-24(35-45(2,41)42)16-20(18-31-28)26-23-17-22(30)15-21(27(23)33-29(32-26)38-11-13-44-14-12-38)19-37-9-7-36(8-10-37)6-4-3-5-25(39)34-40/h15-18,35,40H,3-14,19H2,1-2H3,(H,34,39).

What are the key properties of 5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-hydroxypentanamide?

5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-hydroxypentanamide has a molecular weight of 646.75 g/mol, XLogP of 1.84, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-hydroxypentanamide is sourced from PubChem (CID 171740316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).