1-N-[2-[ethyl(methyl)amino]ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine

C26H33N7O — CID 130412647

About 1-N-[2-[ethyl(methyl)amino]ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine

1-N-[2-[ethyl(methyl)amino]ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine (PubChem CID 130412647) has the molecular formula C26H33N7O and a molecular weight of 459.60 g/mol. Its IUPAC name is 1-N-[2-[ethyl(methyl)amino]ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine.

Molecular Properties

• Compound Name: 1-N-[2-[ethyl(methyl)amino]ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
• PubChem CID: 130412647
• Molecular Formula: C26H33N7O
• Molecular Weight: 459.60 g/mol
• Exact Mass: 459.27
• IUPAC Name: 1-N-[2-[ethyl(methyl)amino]ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
• SMILES: CCN(C)CCN(C)c1cc(OC)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1N
• InChI: InChI=1S/C26H33N7O/c1-6-31(2)13-14-32(3)24-16-25(34-5)22(15-20(24)27)30-26-28-12-11-21(29-26)19-17-33(4)23-10-8-7-9-18(19)23/h7-12,15-17H,6,13-14,27H2,1-5H3,(H,28,29,30)
• InChIKey: DKBQPPSVFNYPJU-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 84.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.60
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[ethyl(methyl)amino]ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?

The IUPAC name of 1-N-[2-[ethyl(methyl)amino]ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine (CID 130412647) is 1-N-[2-[ethyl(methyl)amino]ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine.

What is the SMILES notation for 1-N-[2-[ethyl(methyl)amino]ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?

The canonical SMILES for 1-N-[2-[ethyl(methyl)amino]ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine is CCN(C)CCN(C)c1cc(OC)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1N.

What is the InChIKey of 1-N-[2-[ethyl(methyl)amino]ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?

The InChIKey is DKBQPPSVFNYPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O/c1-6-31(2)13-14-32(3)24-16-25(34-5)22(15-20(24)27)30-26-28-12-11-21(29-26)19-17-33(4)23-10-8-7-9-18(19)23/h7-12,15-17H,6,13-14,27H2,1-5H3,(H,28,29,30).

What are the key properties of 1-N-[2-[ethyl(methyl)amino]ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?

1-N-[2-[ethyl(methyl)amino]ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine has a molecular weight of 459.60 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-[ethyl(methyl)amino]ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine is sourced from PubChem (CID 130412647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).