6-[[4-(4-cyanoanilino)-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-2-carbonitrile

C29H28N8O2 — CID 122191797

About 6-[[4-(4-cyanoanilino)-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-2-carbonitrile

6-[[4-(4-cyanoanilino)-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-2-carbonitrile (PubChem CID 122191797) has the molecular formula C29H28N8O2 and a molecular weight of 520.60 g/mol. Its IUPAC name is 6-[[4-(4-cyanoanilino)-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[4-(4-cyanoanilino)-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-2-carbonitrile
• PubChem CID: 122191797
• Molecular Formula: C29H28N8O2
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.23
• IUPAC Name: 6-[[4-(4-cyanoanilino)-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-2-carbonitrile
• SMILES: Cc1c(Nc2nc(Nc3ccc(C#N)cc3)nc(OCCCN3CCOCC3)n2)ccc2cc(C#N)ccc12
• InChI: InChI=1S/C29H28N8O2/c1-20-25-9-5-22(19-31)17-23(25)6-10-26(20)33-28-34-27(32-24-7-3-21(18-30)4-8-24)35-29(36-28)39-14-2-11-37-12-15-38-16-13-37/h3-10,17H,2,11-16H2,1H3,(H2,32,33,34,35,36)
• InChIKey: JISKJIXILFMOPZ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 132.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.60
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
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 6-[[4-(4-cyanoanilino)-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-2-carbonitrile?

The IUPAC name of 6-[[4-(4-cyanoanilino)-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-2-carbonitrile (CID 122191797) is 6-[[4-(4-cyanoanilino)-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-2-carbonitrile.

What is the SMILES notation for 6-[[4-(4-cyanoanilino)-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-2-carbonitrile?

The canonical SMILES for 6-[[4-(4-cyanoanilino)-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-2-carbonitrile is Cc1c(Nc2nc(Nc3ccc(C#N)cc3)nc(OCCCN3CCOCC3)n2)ccc2cc(C#N)ccc12.

What is the InChIKey of 6-[[4-(4-cyanoanilino)-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-2-carbonitrile?

The InChIKey is JISKJIXILFMOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O2/c1-20-25-9-5-22(19-31)17-23(25)6-10-26(20)33-28-34-27(32-24-7-3-21(18-30)4-8-24)35-29(36-28)39-14-2-11-37-12-15-38-16-13-37/h3-10,17H,2,11-16H2,1H3,(H2,32,33,34,35,36).

What are the key properties of 6-[[4-(4-cyanoanilino)-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-2-carbonitrile?

6-[[4-(4-cyanoanilino)-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-2-carbonitrile has a molecular weight of 520.60 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(4-cyanoanilino)-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-2-carbonitrile is sourced from PubChem (CID 122191797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).