N-[3-[1-[(3-chlorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

C31H32ClN7O3 — CID 175560536

About N-[3-[1-[(3-chlorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

N-[3-[1-[(3-chlorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (PubChem CID 175560536) has the molecular formula C31H32ClN7O3 and a molecular weight of 586.10 g/mol. Its IUPAC name is N-[3-[1-[(3-chlorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-[1-[(3-chlorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
• PubChem CID: 175560536
• Molecular Formula: C31H32ClN7O3
• Molecular Weight: 586.10 g/mol
• Exact Mass: 585.23
• IUPAC Name: N-[3-[1-[(3-chlorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
• SMILES: COc1cc2ncnc(Nc3cccc(-c4cn(Cc5cccc(Cl)c5)nn4)c3)c2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C31H32ClN7O3/c1-40-29-18-27-26(17-30(29)42-12-4-9-38-10-13-41-14-11-38)31(34-21-33-27)35-25-8-3-6-23(16-25)28-20-39(37-36-28)19-22-5-2-7-24(32)15-22/h2-3,5-8,15-18,20-21H,4,9-14,19H2,1H3,(H,33,34,35)
• InChIKey: RCMADSJOAROCLM-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 99.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.10
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(3-chlorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?

The IUPAC name of N-[3-[1-[(3-chlorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (CID 175560536) is N-[3-[1-[(3-chlorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.

What is the SMILES notation for N-[3-[1-[(3-chlorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?

The canonical SMILES for N-[3-[1-[(3-chlorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is COc1cc2ncnc(Nc3cccc(-c4cn(Cc5cccc(Cl)c5)nn4)c3)c2cc1OCCCN1CCOCC1.

What is the InChIKey of N-[3-[1-[(3-chlorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?

The InChIKey is RCMADSJOAROCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN7O3/c1-40-29-18-27-26(17-30(29)42-12-4-9-38-10-13-41-14-11-38)31(34-21-33-27)35-25-8-3-6-23(16-25)28-20-39(37-36-28)19-22-5-2-7-24(32)15-22/h2-3,5-8,15-18,20-21H,4,9-14,19H2,1H3,(H,33,34,35).

What are the key properties of N-[3-[1-[(3-chlorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?

N-[3-[1-[(3-chlorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine has a molecular weight of 586.10 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(3-chlorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 175560536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).