1-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanone

C23H24ClN7O — CID 52939252

About 1-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanone

1-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanone (PubChem CID 52939252) has the molecular formula C23H24ClN7O and a molecular weight of 449.95 g/mol. Its IUPAC name is 1-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanone
• PubChem CID: 52939252
• Molecular Formula: C23H24ClN7O
• Molecular Weight: 449.95 g/mol
• Exact Mass: 449.17
• IUPAC Name: 1-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2nc3c(Cl)cccc3cc2[C@H](C)Nc2ncnn3cccc23)CC1
• InChI: InChI=1S/C23H24ClN7O/c1-15(27-22-20-7-4-8-31(20)26-14-25-22)18-13-17-5-3-6-19(24)21(17)28-23(18)30-11-9-29(10-12-30)16(2)32/h3-8,13-15H,9-12H2,1-2H3,(H,25,26,27)/t15-/m0/s1
• InChIKey: LIXRWMMJDVXKJJ-HNNXBMFYSA-N
• XLogP: 3.77
• TPSA: 78.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.95
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanone (CID 52939252) is 1-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc3c(Cl)cccc3cc2[C@H](C)Nc2ncnn3cccc23)CC1.

What is the InChIKey of 1-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanone?

The InChIKey is LIXRWMMJDVXKJJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24ClN7O/c1-15(27-22-20-7-4-8-31(20)26-14-25-22)18-13-17-5-3-6-19(24)21(17)28-23(18)30-11-9-29(10-12-30)16(2)32/h3-8,13-15H,9-12H2,1-2H3,(H,25,26,27)/t15-/m0/s1.

What are the key properties of 1-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanone?

1-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 449.95 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 52939252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).