2-[2-chloro-5-cyano-3-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile

C22H23ClN10O2S — CID 86708650

About 2-[2-chloro-5-cyano-3-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile

2-[2-chloro-5-cyano-3-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile (PubChem CID 86708650) has the molecular formula C22H23ClN10O2S and a molecular weight of 527.01 g/mol. Its IUPAC name is 2-[2-chloro-5-cyano-3-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-chloro-5-cyano-3-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
• PubChem CID: 86708650
• Molecular Formula: C22H23ClN10O2S
• Molecular Weight: 527.01 g/mol
• Exact Mass: 526.14
• IUPAC Name: 2-[2-chloro-5-cyano-3-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
• SMILES: CS(=O)(=O)N1CCN(Cc2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)CC1
• InChI: InChI=1S/C22H23ClN10O2S/c1-36(34,35)32-6-4-31(5-7-32)13-15-8-14(10-24)9-18(19(15)23)28-22-29-20(27-16-2-3-16)21-26-12-17(11-25)33(21)30-22/h8-9,12,16H,2-7,13H2,1H3,(H2,27,28,29,30)
• InChIKey: OOYJOOLBSQRAOC-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 155.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.01
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-cyano-3-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

The IUPAC name of 2-[2-chloro-5-cyano-3-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile (CID 86708650) is 2-[2-chloro-5-cyano-3-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile.

What is the SMILES notation for 2-[2-chloro-5-cyano-3-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

The canonical SMILES for 2-[2-chloro-5-cyano-3-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile is CS(=O)(=O)N1CCN(Cc2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)CC1.

What is the InChIKey of 2-[2-chloro-5-cyano-3-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

The InChIKey is OOYJOOLBSQRAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN10O2S/c1-36(34,35)32-6-4-31(5-7-32)13-15-8-14(10-24)9-18(19(15)23)28-22-29-20(27-16-2-3-16)21-26-12-17(11-25)33(21)30-22/h8-9,12,16H,2-7,13H2,1H3,(H2,27,28,29,30).

What are the key properties of 2-[2-chloro-5-cyano-3-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

2-[2-chloro-5-cyano-3-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile has a molecular weight of 527.01 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-cyano-3-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile is sourced from PubChem (CID 86708650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).