3-[2-(4-acetylpiperazin-1-yl)-1-hydroxyethyl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile

C24H25ClN10O2 — CID 123652626

About 3-[2-(4-acetylpiperazin-1-yl)-1-hydroxyethyl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile

3-[2-(4-acetylpiperazin-1-yl)-1-hydroxyethyl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile (PubChem CID 123652626) has the molecular formula C24H25ClN10O2 and a molecular weight of 520.99 g/mol. Its IUPAC name is 3-[2-(4-acetylpiperazin-1-yl)-1-hydroxyethyl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-(4-acetylpiperazin-1-yl)-1-hydroxyethyl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile
• PubChem CID: 123652626
• Molecular Formula: C24H25ClN10O2
• Molecular Weight: 520.99 g/mol
• Exact Mass: 520.19
• IUPAC Name: 3-[2-(4-acetylpiperazin-1-yl)-1-hydroxyethyl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile
• SMILES: [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(C(O)CN4CCN(C(C)=O)CC4)c3Cl)nn12
• InChI: InChI=1S/C24H25ClN10O2/c1-14(36)34-7-5-33(6-8-34)13-19(37)17-9-15(11-26)10-18(21(17)25)30-24-31-22(29-16-3-4-16)23-28-12-20(27-2)35(23)32-24/h9-10,12,16,19,37H,3-8,13H2,1H3,(H2,29,30,31,32)
• InChIKey: ZZQCWCJEAUIBJB-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 139.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.99
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)-1-hydroxyethyl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile?

The IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)-1-hydroxyethyl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile (CID 123652626) is 3-[2-(4-acetylpiperazin-1-yl)-1-hydroxyethyl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile.

What is the SMILES notation for 3-[2-(4-acetylpiperazin-1-yl)-1-hydroxyethyl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile?

The canonical SMILES for 3-[2-(4-acetylpiperazin-1-yl)-1-hydroxyethyl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile is [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(C(O)CN4CCN(C(C)=O)CC4)c3Cl)nn12.

What is the InChIKey of 3-[2-(4-acetylpiperazin-1-yl)-1-hydroxyethyl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile?

The InChIKey is ZZQCWCJEAUIBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN10O2/c1-14(36)34-7-5-33(6-8-34)13-19(37)17-9-15(11-26)10-18(21(17)25)30-24-31-22(29-16-3-4-16)23-28-12-20(27-2)35(23)32-24/h9-10,12,16,19,37H,3-8,13H2,1H3,(H2,29,30,31,32).

What are the key properties of 3-[2-(4-acetylpiperazin-1-yl)-1-hydroxyethyl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile?

3-[2-(4-acetylpiperazin-1-yl)-1-hydroxyethyl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile has a molecular weight of 520.99 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-acetylpiperazin-1-yl)-1-hydroxyethyl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 123652626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).