4-chloro-3-[[4-(ethylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methylpiperazin-1-yl)propyl]benzonitrile

C23H27ClN10 — CID 123303944

About 4-chloro-3-[[4-(ethylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methylpiperazin-1-yl)propyl]benzonitrile

4-chloro-3-[[4-(ethylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methylpiperazin-1-yl)propyl]benzonitrile (PubChem CID 123303944) has the molecular formula C23H27ClN10 and a molecular weight of 478.99 g/mol. Its IUPAC name is 4-chloro-3-[[4-(ethylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methylpiperazin-1-yl)propyl]benzonitrile.

Molecular Properties

• Compound Name: 4-chloro-3-[[4-(ethylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methylpiperazin-1-yl)propyl]benzonitrile
• PubChem CID: 123303944
• Molecular Formula: C23H27ClN10
• Molecular Weight: 478.99 g/mol
• Exact Mass: 478.21
• IUPAC Name: 4-chloro-3-[[4-(ethylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methylpiperazin-1-yl)propyl]benzonitrile
• SMILES: [C-]#[N+]c1cnc2c(NCC)nc(Nc3cc(C#N)cc(CCCN4CCN(C)CC4)c3Cl)nn12
• InChI: InChI=1S/C23H27ClN10/c1-4-27-21-22-28-15-19(26-2)34(22)31-23(30-21)29-18-13-16(14-25)12-17(20(18)24)6-5-7-33-10-8-32(3)9-11-33/h12-13,15H,4-11H2,1,3H3,(H2,27,29,30,31)
• InChIKey: PHRMVEWKHHPZQJ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 101.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.99
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 4-chloro-3-[[4-(ethylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methylpiperazin-1-yl)propyl]benzonitrile?

The IUPAC name of 4-chloro-3-[[4-(ethylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methylpiperazin-1-yl)propyl]benzonitrile (CID 123303944) is 4-chloro-3-[[4-(ethylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methylpiperazin-1-yl)propyl]benzonitrile.

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

The canonical SMILES for 4-chloro-3-[[4-(ethylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methylpiperazin-1-yl)propyl]benzonitrile is [C-]#[N+]c1cnc2c(NCC)nc(Nc3cc(C#N)cc(CCCN4CCN(C)CC4)c3Cl)nn12.

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

The InChIKey is PHRMVEWKHHPZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN10/c1-4-27-21-22-28-15-19(26-2)34(22)31-23(30-21)29-18-13-16(14-25)12-17(20(18)24)6-5-7-33-10-8-32(3)9-11-33/h12-13,15H,4-11H2,1,3H3,(H2,27,29,30,31).

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

4-chloro-3-[[4-(ethylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methylpiperazin-1-yl)propyl]benzonitrile has a molecular weight of 478.99 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[4-(ethylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methylpiperazin-1-yl)propyl]benzonitrile is sourced from PubChem (CID 123303944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).