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

C23H22ClN9O2 — CID 123682401

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

4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]benzonitrile (PubChem CID 123682401) has the molecular formula C23H22ClN9O2 and a molecular weight of 491.94 g/mol. Its IUPAC name is 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]benzonitrile
• PubChem CID: 123682401
• Molecular Formula: C23H22ClN9O2
• Molecular Weight: 491.94 g/mol
• Exact Mass: 491.16
• IUPAC Name: 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]benzonitrile
• SMILES: [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(C4(O)CCN(C5COC5)C4)c3Cl)nn12
• InChI: InChI=1S/C23H22ClN9O2/c1-26-18-9-27-21-20(28-14-2-3-14)30-22(31-33(18)21)29-17-7-13(8-25)6-16(19(17)24)23(34)4-5-32(12-23)15-10-35-11-15/h6-7,9,14-15,34H,2-5,10-12H2,(H2,28,29,30,31)
• InChIKey: OFNZYBVWFSSXFV-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 127.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.94
LogP ≤ 5	2.81
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-[3-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]benzonitrile?

The IUPAC name of 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]benzonitrile (CID 123682401) is 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-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-[3-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]benzonitrile?

The canonical SMILES for 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]benzonitrile is [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(C4(O)CCN(C5COC5)C4)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-[3-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]benzonitrile?

The InChIKey is OFNZYBVWFSSXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN9O2/c1-26-18-9-27-21-20(28-14-2-3-14)30-22(31-33(18)21)29-17-7-13(8-25)6-16(19(17)24)23(34)4-5-32(12-23)15-10-35-11-15/h6-7,9,14-15,34H,2-5,10-12H2,(H2,28,29,30,31).

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

4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]benzonitrile has a molecular weight of 491.94 g/mol, XLogP of 2.81, 6 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-[3-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]benzonitrile is sourced from PubChem (CID 123682401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).