6-amino-7-ethoxy-2-ethyl-4-[[2-(pyridin-3-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile

C27H25N7O — CID 177179652

About 6-amino-7-ethoxy-2-ethyl-4-[[2-(pyridin-3-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile

6-amino-7-ethoxy-2-ethyl-4-[[2-(pyridin-3-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile (PubChem CID 177179652) has the molecular formula C27H25N7O and a molecular weight of 463.55 g/mol. Its IUPAC name is 6-amino-7-ethoxy-2-ethyl-4-[[2-(pyridin-3-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-7-ethoxy-2-ethyl-4-[[2-(pyridin-3-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile
• PubChem CID: 177179652
• Molecular Formula: C27H25N7O
• Molecular Weight: 463.55 g/mol
• Exact Mass: 463.21
• IUPAC Name: 6-amino-7-ethoxy-2-ethyl-4-[[2-(pyridin-3-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile
• SMILES: CCOc1cc2nc(CC)c(C#N)c(Nc3ccc4nn(Cc5cccnc5)cc4c3)c2cc1N
• InChI: InChI=1S/C27H25N7O/c1-3-23-21(13-28)27(20-11-22(29)26(35-4-2)12-25(20)32-23)31-19-7-8-24-18(10-19)16-34(33-24)15-17-6-5-9-30-14-17/h5-12,14,16H,3-4,15,29H2,1-2H3,(H,31,32)
• InChIKey: MOHRRSBGCKVIQD-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 114.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.55
LogP ≤ 5	5.19
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 6-amino-7-ethoxy-2-ethyl-4-[[2-(pyridin-3-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile?

The IUPAC name of 6-amino-7-ethoxy-2-ethyl-4-[[2-(pyridin-3-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile (CID 177179652) is 6-amino-7-ethoxy-2-ethyl-4-[[2-(pyridin-3-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 6-amino-7-ethoxy-2-ethyl-4-[[2-(pyridin-3-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 6-amino-7-ethoxy-2-ethyl-4-[[2-(pyridin-3-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile is CCOc1cc2nc(CC)c(C#N)c(Nc3ccc4nn(Cc5cccnc5)cc4c3)c2cc1N.

What is the InChIKey of 6-amino-7-ethoxy-2-ethyl-4-[[2-(pyridin-3-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile?

The InChIKey is MOHRRSBGCKVIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O/c1-3-23-21(13-28)27(20-11-22(29)26(35-4-2)12-25(20)32-23)31-19-7-8-24-18(10-19)16-34(33-24)15-17-6-5-9-30-14-17/h5-12,14,16H,3-4,15,29H2,1-2H3,(H,31,32).

What are the key properties of 6-amino-7-ethoxy-2-ethyl-4-[[2-(pyridin-3-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile?

6-amino-7-ethoxy-2-ethyl-4-[[2-(pyridin-3-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile has a molecular weight of 463.55 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-7-ethoxy-2-ethyl-4-[[2-(pyridin-3-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 177179652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).