N-(1-adamantyl)-2-chloro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide

C33H40ClN5O4 — CID 127042642

About N-(1-adamantyl)-2-chloro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide

N-(1-adamantyl)-2-chloro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide (PubChem CID 127042642) has the molecular formula C33H40ClN5O4 and a molecular weight of 606.17 g/mol. Its IUPAC name is N-(1-adamantyl)-2-chloro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-(1-adamantyl)-2-chloro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide
• PubChem CID: 127042642
• Molecular Formula: C33H40ClN5O4
• Molecular Weight: 606.17 g/mol
• Exact Mass: 605.28
• IUPAC Name: N-(1-adamantyl)-2-chloro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide
• SMILES: COc1cc2ncnc(Nc3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)c(Cl)c3)c2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C33H40ClN5O4/c1-41-29-16-28-26(15-30(29)43-8-2-5-39-6-9-42-10-7-39)31(36-20-35-28)37-24-3-4-25(27(34)14-24)32(40)38-33-17-21-11-22(18-33)13-23(12-21)19-33/h3-4,14-16,20-23H,2,5-13,17-19H2,1H3,(H,38,40)(H,35,36,37)
• InChIKey: GLDIGKHKFSWTRF-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.17
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
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 N-(1-adamantyl)-2-chloro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide?

The IUPAC name of N-(1-adamantyl)-2-chloro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide (CID 127042642) is N-(1-adamantyl)-2-chloro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide.

What is the SMILES notation for N-(1-adamantyl)-2-chloro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide?

The canonical SMILES for N-(1-adamantyl)-2-chloro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide is COc1cc2ncnc(Nc3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)c(Cl)c3)c2cc1OCCCN1CCOCC1.

What is the InChIKey of N-(1-adamantyl)-2-chloro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide?

The InChIKey is GLDIGKHKFSWTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN5O4/c1-41-29-16-28-26(15-30(29)43-8-2-5-39-6-9-42-10-7-39)31(36-20-35-28)37-24-3-4-25(27(34)14-24)32(40)38-33-17-21-11-22(18-33)13-23(12-21)19-33/h3-4,14-16,20-23H,2,5-13,17-19H2,1H3,(H,38,40)(H,35,36,37).

What are the key properties of N-(1-adamantyl)-2-chloro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide?

N-(1-adamantyl)-2-chloro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide has a molecular weight of 606.17 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantyl)-2-chloro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide is sourced from PubChem (CID 127042642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).