3-methoxy-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide

C30H33N5O5 — CID 66550689

About 3-methoxy-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide

3-methoxy-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide (PubChem CID 66550689) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is 3-methoxy-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide
• PubChem CID: 66550689
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: 3-methoxy-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide
• SMILES: COc1cccc(C(=O)Nc2ccc(Nc3ncnc4cc(OCCCN5CCOCC5)c(OC)cc34)cc2)c1
• InChI: InChI=1S/C30H33N5O5/c1-37-24-6-3-5-21(17-24)30(36)34-23-9-7-22(8-10-23)33-29-25-18-27(38-2)28(19-26(25)31-20-32-29)40-14-4-11-35-12-15-39-16-13-35/h3,5-10,17-20H,4,11-16H2,1-2H3,(H,34,36)(H,31,32,33)
• InChIKey: LKSVROHEECFGAX-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 107.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide?

The IUPAC name of 3-methoxy-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide (CID 66550689) is 3-methoxy-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide.

What is the SMILES notation for 3-methoxy-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide?

The canonical SMILES for 3-methoxy-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide is COc1cccc(C(=O)Nc2ccc(Nc3ncnc4cc(OCCCN5CCOCC5)c(OC)cc34)cc2)c1.

What is the InChIKey of 3-methoxy-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide?

The InChIKey is LKSVROHEECFGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-37-24-6-3-5-21(17-24)30(36)34-23-9-7-22(8-10-23)33-29-25-18-27(38-2)28(19-26(25)31-20-32-29)40-14-4-11-35-12-15-39-16-13-35/h3,5-10,17-20H,4,11-16H2,1-2H3,(H,34,36)(H,31,32,33).

What are the key properties of 3-methoxy-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide?

3-methoxy-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide has a molecular weight of 543.62 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 66550689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).