2-[5-cyano-2-fluoro-3-[4-[(3R,4R)-1,1,4-trihydroxythiolan-3-yl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile

C24H27FN10O3S — CID 118253481

About 2-[5-cyano-2-fluoro-3-[4-[(3R,4R)-1,1,4-trihydroxythiolan-3-yl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile

2-[5-cyano-2-fluoro-3-[4-[(3R,4R)-1,1,4-trihydroxythiolan-3-yl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile (PubChem CID 118253481) has the molecular formula C24H27FN10O3S and a molecular weight of 554.61 g/mol. Its IUPAC name is 2-[5-cyano-2-fluoro-3-[4-[(3R,4R)-1,1,4-trihydroxythiolan-3-yl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile.

Molecular Properties

• Compound Name: 2-[5-cyano-2-fluoro-3-[4-[(3R,4R)-1,1,4-trihydroxythiolan-3-yl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
• PubChem CID: 118253481
• Molecular Formula: C24H27FN10O3S
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.20
• IUPAC Name: 2-[5-cyano-2-fluoro-3-[4-[(3R,4R)-1,1,4-trihydroxythiolan-3-yl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
• SMILES: N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(F)c(N2CCN([C@H]3CS(O)(O)C[C@@H]3O)CC2)c1
• InChI: InChI=1S/C24H27FN10O3S/c25-21-17(30-24-31-22(29-15-1-2-15)23-28-11-16(10-27)35(23)32-24)7-14(9-26)8-18(21)33-3-5-34(6-4-33)19-12-39(37,38)13-20(19)36/h7-8,11,15,19-20,36-38H,1-6,12-13H2,(H2,29,30,31,32)/t19-,20-/m0/s1
• InChIKey: SSZOIMOYJRQNBN-PMACEKPBSA-N
• XLogP: 1.94
• TPSA: 181.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-2-fluoro-3-[4-[(3R,4R)-1,1,4-trihydroxythiolan-3-yl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

The IUPAC name of 2-[5-cyano-2-fluoro-3-[4-[(3R,4R)-1,1,4-trihydroxythiolan-3-yl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile (CID 118253481) is 2-[5-cyano-2-fluoro-3-[4-[(3R,4R)-1,1,4-trihydroxythiolan-3-yl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile.

What is the SMILES notation for 2-[5-cyano-2-fluoro-3-[4-[(3R,4R)-1,1,4-trihydroxythiolan-3-yl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

The canonical SMILES for 2-[5-cyano-2-fluoro-3-[4-[(3R,4R)-1,1,4-trihydroxythiolan-3-yl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile is N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(F)c(N2CCN([C@H]3CS(O)(O)C[C@@H]3O)CC2)c1.

What is the InChIKey of 2-[5-cyano-2-fluoro-3-[4-[(3R,4R)-1,1,4-trihydroxythiolan-3-yl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

The InChIKey is SSZOIMOYJRQNBN-PMACEKPBSA-N. The full InChI is InChI=1S/C24H27FN10O3S/c25-21-17(30-24-31-22(29-15-1-2-15)23-28-11-16(10-27)35(23)32-24)7-14(9-26)8-18(21)33-3-5-34(6-4-33)19-12-39(37,38)13-20(19)36/h7-8,11,15,19-20,36-38H,1-6,12-13H2,(H2,29,30,31,32)/t19-,20-/m0/s1.

What are the key properties of 2-[5-cyano-2-fluoro-3-[4-[(3R,4R)-1,1,4-trihydroxythiolan-3-yl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

2-[5-cyano-2-fluoro-3-[4-[(3R,4R)-1,1,4-trihydroxythiolan-3-yl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile has a molecular weight of 554.61 g/mol, XLogP of 1.94, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-cyano-2-fluoro-3-[4-[(3R,4R)-1,1,4-trihydroxythiolan-3-yl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile is sourced from PubChem (CID 118253481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).