5-[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide

C27H29N5O5S — CID 164622206

About 5-[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide

5-[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide (PubChem CID 164622206) has the molecular formula C27H29N5O5S and a molecular weight of 535.63 g/mol. Its IUPAC name is 5-[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide.

Molecular Properties

• Compound Name: 5-[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide
• PubChem CID: 164622206
• Molecular Formula: C27H29N5O5S
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.19
• IUPAC Name: 5-[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide
• SMILES: COc1cc2ncnc(Nc3cccc(C)c3)c2cc1OCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C27H29N5O5S/c1-18-6-5-7-20(14-18)32-27-22-15-25(24(36-2)16-23(22)29-17-30-27)37-13-4-3-8-26(33)31-19-9-11-21(12-10-19)38(28,34)35/h5-7,9-12,14-17H,3-4,8,13H2,1-2H3,(H,31,33)(H2,28,34,35)(H,29,30,32)
• InChIKey: VAAIPMKDWMLRPT-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 145.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide?

The IUPAC name of 5-[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide (CID 164622206) is 5-[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide.

What is the SMILES notation for 5-[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide?

The canonical SMILES for 5-[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide is COc1cc2ncnc(Nc3cccc(C)c3)c2cc1OCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1.

What is the InChIKey of 5-[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide?

The InChIKey is VAAIPMKDWMLRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5S/c1-18-6-5-7-20(14-18)32-27-22-15-25(24(36-2)16-23(22)29-17-30-27)37-13-4-3-8-26(33)31-19-9-11-21(12-10-19)38(28,34)35/h5-7,9-12,14-17H,3-4,8,13H2,1-2H3,(H,31,33)(H2,28,34,35)(H,29,30,32).

What are the key properties of 5-[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide?

5-[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide has a molecular weight of 535.63 g/mol, XLogP of 4.53, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide is sourced from PubChem (CID 164622206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).