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

C26H29ClN10O — CID 118253425

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

2-[2-chloro-5-cyano-3-[4-(oxan-2-ylmethyl)piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile (PubChem CID 118253425) has the molecular formula C26H29ClN10O and a molecular weight of 533.04 g/mol. Its IUPAC name is 2-[2-chloro-5-cyano-3-[4-(oxan-2-ylmethyl)piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-chloro-5-cyano-3-[4-(oxan-2-ylmethyl)piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
• PubChem CID: 118253425
• Molecular Formula: C26H29ClN10O
• Molecular Weight: 533.04 g/mol
• Exact Mass: 532.22
• IUPAC Name: 2-[2-chloro-5-cyano-3-[4-(oxan-2-ylmethyl)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(Cl)c(N2CCN(CC3CCCCO3)CC2)c1
• InChI: InChI=1S/C26H29ClN10O/c27-23-21(32-26-33-24(31-18-4-5-18)25-30-15-19(14-29)37(25)34-26)11-17(13-28)12-22(23)36-8-6-35(7-9-36)16-20-3-1-2-10-38-20/h11-12,15,18,20H,1-10,16H2,(H2,31,32,33,34)
• InChIKey: IKLGEGLVXHQLLD-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 130.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.04
LogP ≤ 5	3.53
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-(oxan-2-ylmethyl)piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

The IUPAC name of 2-[2-chloro-5-cyano-3-[4-(oxan-2-ylmethyl)piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile (CID 118253425) is 2-[2-chloro-5-cyano-3-[4-(oxan-2-ylmethyl)piperazin-1-yl]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-(oxan-2-ylmethyl)piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

The canonical SMILES for 2-[2-chloro-5-cyano-3-[4-(oxan-2-ylmethyl)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(Cl)c(N2CCN(CC3CCCCO3)CC2)c1.

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

The InChIKey is IKLGEGLVXHQLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN10O/c27-23-21(32-26-33-24(31-18-4-5-18)25-30-15-19(14-29)37(25)34-26)11-17(13-28)12-22(23)36-8-6-35(7-9-36)16-20-3-1-2-10-38-20/h11-12,15,18,20H,1-10,16H2,(H2,31,32,33,34).

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

2-[2-chloro-5-cyano-3-[4-(oxan-2-ylmethyl)piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile has a molecular weight of 533.04 g/mol, XLogP of 3.53, 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-(oxan-2-ylmethyl)piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile is sourced from PubChem (CID 118253425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).