N-[4-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine

C26H26ClN9O3 — CID 173062863

About N-[4-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine

N-[4-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 173062863) has the molecular formula C26H26ClN9O3 and a molecular weight of 548.01 g/mol. Its IUPAC name is N-[4-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-[4-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine
• PubChem CID: 173062863
• Molecular Formula: C26H26ClN9O3
• Molecular Weight: 548.01 g/mol
• Exact Mass: 547.18
• IUPAC Name: N-[4-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine
• SMILES: COc1nc(Cl)nc(Nc2ccc(C=Cc3ccc(Nc4nc(OC)nc(N5CCOCC5)n4)cc3)cc2)n1
• InChI: InChI=1S/C26H26ClN9O3/c1-37-25-31-21(27)30-22(33-25)28-19-9-5-17(6-10-19)3-4-18-7-11-20(12-8-18)29-23-32-24(35-26(34-23)38-2)36-13-15-39-16-14-36/h3-12H,13-16H2,1-2H3,(H,28,30,31,33)(H,29,32,34,35)
• InChIKey: ILRODHSAYICJGN-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 132.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.01
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine?

The IUPAC name of N-[4-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 173062863) is N-[4-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine.

What is the SMILES notation for N-[4-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine?

The canonical SMILES for N-[4-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine is COc1nc(Cl)nc(Nc2ccc(C=Cc3ccc(Nc4nc(OC)nc(N5CCOCC5)n4)cc3)cc2)n1.

What is the InChIKey of N-[4-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine?

The InChIKey is ILRODHSAYICJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN9O3/c1-37-25-31-21(27)30-22(33-25)28-19-9-5-17(6-10-19)3-4-18-7-11-20(12-8-18)29-23-32-24(35-26(34-23)38-2)36-13-15-39-16-14-36/h3-12H,13-16H2,1-2H3,(H,28,30,31,33)(H,29,32,34,35).

What are the key properties of N-[4-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine?

N-[4-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 548.01 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 173062863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).