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

C22H21ClN10O2 — CID 123879296

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

4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]benzonitrile (PubChem CID 123879296) has the molecular formula C22H21ClN10O2 and a molecular weight of 492.93 g/mol. Its IUPAC name is 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]benzonitrile
• PubChem CID: 123879296
• Molecular Formula: C22H21ClN10O2
• Molecular Weight: 492.93 g/mol
• Exact Mass: 492.15
• IUPAC Name: 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]benzonitrile
• SMILES: [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCN(CCO)CC4=O)c3Cl)nn12
• InChI: InChI=1S/C22H21ClN10O2/c1-25-17-11-26-21-20(27-14-2-3-14)29-22(30-33(17)21)28-15-8-13(10-24)9-16(19(15)23)32-5-4-31(6-7-34)12-18(32)35/h8-9,11,14,34H,2-7,12H2,(H2,27,28,29,30)
• InChIKey: GXSCKGLUABLSCQ-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 139.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.93
LogP ≤ 5	2.16
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 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]benzonitrile?

The IUPAC name of 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]benzonitrile (CID 123879296) is 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]benzonitrile.

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

The canonical SMILES for 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]benzonitrile is [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCN(CCO)CC4=O)c3Cl)nn12.

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

The InChIKey is GXSCKGLUABLSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN10O2/c1-25-17-11-26-21-20(27-14-2-3-14)29-22(30-33(17)21)28-15-8-13(10-24)9-16(19(15)23)32-5-4-31(6-7-34)12-18(32)35/h8-9,11,14,34H,2-7,12H2,(H2,27,28,29,30).

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

4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]benzonitrile has a molecular weight of 492.93 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]benzonitrile is sourced from PubChem (CID 123879296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).