N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine

C27H33ClN4O5 — CID 10279981

About N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine

N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine (PubChem CID 10279981) has the molecular formula C27H33ClN4O5 and a molecular weight of 529.04 g/mol. Its IUPAC name is N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine.

Molecular Properties

• Compound Name: N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine
• PubChem CID: 10279981
• Molecular Formula: C27H33ClN4O5
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.21
• IUPAC Name: N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine
• SMILES: COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCOCC4)c23)c1
• InChI: InChI=1S/C27H33ClN4O5/c1-33-20-3-4-22(28)23(15-20)31-27-26-24(29-18-30-27)16-21(17-25(26)37-19-5-11-34-12-6-19)36-10-2-7-32-8-13-35-14-9-32/h3-4,15-19H,2,5-14H2,1H3,(H,29,30,31)
• InChIKey: UKFYOXMBPXQXJR-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 87.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
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 N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine?

The IUPAC name of N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine (CID 10279981) is N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine.

What is the SMILES notation for N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine?

The canonical SMILES for N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine is COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCOCC4)c23)c1.

What is the InChIKey of N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine?

The InChIKey is UKFYOXMBPXQXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O5/c1-33-20-3-4-22(28)23(15-20)31-27-26-24(29-18-30-27)16-21(17-25(26)37-19-5-11-34-12-6-19)36-10-2-7-32-8-13-35-14-9-32/h3-4,15-19H,2,5-14H2,1H3,(H,29,30,31).

What are the key properties of N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine?

N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine has a molecular weight of 529.04 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine is sourced from PubChem (CID 10279981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).