N-[3-[[7-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridin-11-yl]oxy]phenyl]-N-(4-propan-2-ylphenyl)pyridin-2-amine

C42H35N5O — CID 153411449

About N-[3-[[7-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridin-11-yl]oxy]phenyl]-N-(4-propan-2-ylphenyl)pyridin-2-amine

N-[3-[[7-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridin-11-yl]oxy]phenyl]-N-(4-propan-2-ylphenyl)pyridin-2-amine (PubChem CID 153411449) has the molecular formula C42H35N5O and a molecular weight of 625.78 g/mol. Its IUPAC name is N-[3-[[7-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridin-11-yl]oxy]phenyl]-N-(4-propan-2-ylphenyl)pyridin-2-amine.

Molecular Properties

• Compound Name: N-[3-[[7-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridin-11-yl]oxy]phenyl]-N-(4-propan-2-ylphenyl)pyridin-2-amine
• PubChem CID: 153411449
• Molecular Formula: C42H35N5O
• Molecular Weight: 625.78 g/mol
• Exact Mass: 625.28
• IUPAC Name: N-[3-[[7-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridin-11-yl]oxy]phenyl]-N-(4-propan-2-ylphenyl)pyridin-2-amine
• SMILES: Cc1ccc2c(c1)c1ccc(Oc3cccc(N(c4ccc(C(C)C)cc4)c4ccccn4)c3)cc1c1nnc(-c3ccccc3C)n21
• InChI: InChI=1S/C42H35N5O/c1-27(2)30-16-18-31(19-17-30)46(40-14-7-8-23-43-40)32-11-9-12-33(25-32)48-34-20-21-36-37-24-28(3)15-22-39(37)47-41(35-13-6-5-10-29(35)4)44-45-42(47)38(36)26-34/h5-27H,1-4H3
• InChIKey: XYQROXZMLXFJTE-UHFFFAOYSA-N
• XLogP: 11.10
• TPSA: 55.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.78
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[7-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridin-11-yl]oxy]phenyl]-N-(4-propan-2-ylphenyl)pyridin-2-amine?

The IUPAC name of N-[3-[[7-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridin-11-yl]oxy]phenyl]-N-(4-propan-2-ylphenyl)pyridin-2-amine (CID 153411449) is N-[3-[[7-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridin-11-yl]oxy]phenyl]-N-(4-propan-2-ylphenyl)pyridin-2-amine.

What is the SMILES notation for N-[3-[[7-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridin-11-yl]oxy]phenyl]-N-(4-propan-2-ylphenyl)pyridin-2-amine?

The canonical SMILES for N-[3-[[7-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridin-11-yl]oxy]phenyl]-N-(4-propan-2-ylphenyl)pyridin-2-amine is Cc1ccc2c(c1)c1ccc(Oc3cccc(N(c4ccc(C(C)C)cc4)c4ccccn4)c3)cc1c1nnc(-c3ccccc3C)n21.

What is the InChIKey of N-[3-[[7-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridin-11-yl]oxy]phenyl]-N-(4-propan-2-ylphenyl)pyridin-2-amine?

The InChIKey is XYQROXZMLXFJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N5O/c1-27(2)30-16-18-31(19-17-30)46(40-14-7-8-23-43-40)32-11-9-12-33(25-32)48-34-20-21-36-37-24-28(3)15-22-39(37)47-41(35-13-6-5-10-29(35)4)44-45-42(47)38(36)26-34/h5-27H,1-4H3.

What are the key properties of N-[3-[[7-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridin-11-yl]oxy]phenyl]-N-(4-propan-2-ylphenyl)pyridin-2-amine?

N-[3-[[7-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridin-11-yl]oxy]phenyl]-N-(4-propan-2-ylphenyl)pyridin-2-amine has a molecular weight of 625.78 g/mol, XLogP of 11.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[7-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridin-11-yl]oxy]phenyl]-N-(4-propan-2-ylphenyl)pyridin-2-amine is sourced from PubChem (CID 153411449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).