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

C27H30ClN11O — CID 123862369

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

4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-[methyl-(1-methyl-5-oxopyrrolidin-3-yl)amino]piperidin-1-yl]benzonitrile (PubChem CID 123862369) has the molecular formula C27H30ClN11O and a molecular weight of 560.07 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-[methyl-(1-methyl-5-oxopyrrolidin-3-yl)amino]piperidin-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-[methyl-(1-methyl-5-oxopyrrolidin-3-yl)amino]piperidin-1-yl]benzonitrile
• PubChem CID: 123862369
• Molecular Formula: C27H30ClN11O
• Molecular Weight: 560.07 g/mol
• Exact Mass: 559.23
• IUPAC Name: 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-[methyl-(1-methyl-5-oxopyrrolidin-3-yl)amino]piperidin-1-yl]benzonitrile
• SMILES: [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCC(N(C)C5CC(=O)N(C)C5)CC4)c3Cl)nn12
• InChI: InChI=1S/C27H30ClN11O/c1-30-22-14-31-26-25(32-17-4-5-17)34-27(35-39(22)26)33-20-10-16(13-29)11-21(24(20)28)38-8-6-18(7-9-38)37(3)19-12-23(40)36(2)15-19/h10-11,14,17-19H,4-9,12,15H2,2-3H3,(H2,32,33,34,35)
• InChIKey: JGQXBQCKGXXCEL-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 122.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.07
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
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-[methyl-(1-methyl-5-oxopyrrolidin-3-yl)amino]piperidin-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-[methyl-(1-methyl-5-oxopyrrolidin-3-yl)amino]piperidin-1-yl]benzonitrile (CID 123862369) is 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-[methyl-(1-methyl-5-oxopyrrolidin-3-yl)amino]piperidin-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-[methyl-(1-methyl-5-oxopyrrolidin-3-yl)amino]piperidin-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-[methyl-(1-methyl-5-oxopyrrolidin-3-yl)amino]piperidin-1-yl]benzonitrile is [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCC(N(C)C5CC(=O)N(C)C5)CC4)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-[methyl-(1-methyl-5-oxopyrrolidin-3-yl)amino]piperidin-1-yl]benzonitrile?

The InChIKey is JGQXBQCKGXXCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN11O/c1-30-22-14-31-26-25(32-17-4-5-17)34-27(35-39(22)26)33-20-10-16(13-29)11-21(24(20)28)38-8-6-18(7-9-38)37(3)19-12-23(40)36(2)15-19/h10-11,14,17-19H,4-9,12,15H2,2-3H3,(H2,32,33,34,35).

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-[methyl-(1-methyl-5-oxopyrrolidin-3-yl)amino]piperidin-1-yl]benzonitrile?

4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-[methyl-(1-methyl-5-oxopyrrolidin-3-yl)amino]piperidin-1-yl]benzonitrile has a molecular weight of 560.07 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 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-[methyl-(1-methyl-5-oxopyrrolidin-3-yl)amino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 123862369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).